centrotype cent.factor peak num Scan Nr RT Mass(uD) CLF Ht1 Formula1 MF1 RMF1 Prob1 CAS1 Lib1 ID1 Ht2 Formula2 MF2 RMF2 Prob2 CAS2 Lib2 ID2 Ht3 Formula3 MF3 RMF3 Prob3 CAS3 Lib3 ID3 VOC_ID P_caledonica_8214 P_caledonica_8215 P_caledonica_8216 P_gramini_268218 P_gramini_268219 P_gramini_268220 P_hopita_268226 P_hopita_268231 P_hopita_268232 B_pyrrocinia_68233 B_pyrrocinia_68234 B_pyrrocinia_68236 P_terricola_268238 P_terricola_268239 P_terricola_268240 Pda_268202 Pda_268203 Pda_268204 P_caledonica_8214 P_caledonica_8215 P_caledonica_8216 P_gramini_268218 P_gramini_268219 P_gramini_268220 P_hopita_268226 P_hopita_268231 P_hopita_268232 B_pyrrocinia_68233 B_pyrrocinia_68234 B_pyrrocinia_68236 P_terricola_268238 P_terricola_268239 P_terricola_268240 Pda_268202 Pda_268203 Pda_268204 OTU Test-Statistic P Pg_mean Bc_mean Bh_mean Bt_mean Bp_mean PDA_mean Pg_log_mean Bc_log_mean Bh_log_mean Bp_log_mean Bt_log_mean PDA_log_mean Pg-Pc Pg-Ph Pg-Bp Pg-Pt Pg-PDA sum ave Pgave_ratio FDR_P Pg_ratio_stats1.1 Pg_ratio_stats.0.9 Pg_pvalue sum label Mz/RT Class_ratio_stats P_caledonica_8214 P_caledonica_8215 P_caledonica_8216 P_gramini_268218 P_gramini_268219 P_gramini_268220 P_hopita_268226 P_hopita_268231 P_hopita_268232 B_pyrrocinia_68233 B_pyrrocinia_68234 B_pyrrocinia_68236 P_terricola_268238 P_terricola_268239 P_terricola_268240 Pda_268202 Pda_268203 Pda_268204 8353 1 42 4025 13.515 207.032532 106 " 1,1,2-Trifluoro-2,5-bis(trifluoromethyl)hexane" C8H9F9 997 999 14.00% w9n11 396483 " 2,2'-Oxybis[3-phenyl-2H-1-benzopyran]" C30H22O3 993 995 11.80% w9n11 715848 benzyl 2-O-methylbaeomycesate C27H26O8 990 993 10.50% 125304-78-1 w9n11 756270 met_126 311673 163083 384203 500 1267 500 164144 179876 186000 155504 172457 166097 166356 113863 97066 188480 201223 168701 18.24967366 17.31524688 18.55150926 8.965784285 10.30720081 8.965784285 17.32460249 17.45664318 17.5049431 17.24659217 17.39587716 17.34166649 17.34391438 16.79693949 16.56667842 17.52405192 17.61843569 17.364109 met126 15.0995671 0.019496284 -0.891092709 1.172933676 1.464428339 1.348613059 1.451814861 1.408541599 9.412923126 18.03880993 17.42872959 17.32804527 16.90251076 17.50219887 0 0 0 0 0 0 17.44005888 0.539730008 0.052834929 0 1 1 2 C8H9F9 15.31872231 red -1.418631617 0.033504077 -1.266897303 0.306786697 0.321959771 0.253204895 0.289054062 0.299265206 0.249321162 0.464486845 0.313850363 0.207879481 0.319456404 0.288342591 0.329717066 0.448123252 0.371259787 0.355452561 31838 1 19 1174 3.95 71.049232 172 " (2S,3R)-2-Methyl-2,3-epoxy-1-butanol" C5H10O 979 980 70.80% w9n11 5349 " (1,1-Dideuteriocyclopropyl)acetaldehyde" C5H6D2O 954 999 21.60% 90115-89-2 w9n11 4326 " (2R,3S)-2-methyl-1,3-butanediol" C5H12O2 899 911 4.18% 87678-97-5 w9n11 13606 met_749 107795 94173 164339 500 500 11580 142501 127407 134878 648638 1.18E+06 1.24E+06 74312 68391 74039 1.40E+06 1.43E+06 1.38E+06 16.71793074 16.52302587 17.32631537 8.965784285 8.965784285 13.49934763 17.12061252 16.95908502 17.04129552 19.30705402 20.17035543 20.24190869 16.18130758 16.06151886 16.17599779 20.4169954 20.44758372 20.39623684 met749 19.29004329 0.00370083 -0.597185782 0.847777768 1.355962867 1.13187136 2.183242915 2.214627675 10.47697207 16.85575732 17.04033102 19.90643938 16.13960808 20.42027198 0 0 0 0 0 0 18.07248156 0.579719616 0.048467697 0 1 1 2 C5H10O 17.98714734 red 1.512617984 1.549958374 1.257108852 1.861871393 1.946624776 1.980643815 2.064824567 2.083025607 2.209421445 1.828873416 1.933879445 2.153247433 2.08906021 2.157591205 2.129227585 1.61380482 1.586151508 1.72281601 30940 1 17 843 2.839 57.033806 -493 3-t-Butyl-5-methyl-4-hexen-2-ol C11H22O 837 999 2.15% w9n11 110242 3-tert-Butyl-5-methyl-4-hexen-2-ol C11H22O 837 999 2.15% w9n11 110244 4-t-Butyl-6-methyl-5-hepten-3-ol C13H26O 837 999 2.15% w9n11 178051 met_726 400463 398553 500 500 84983 500 747440 694719 578346 3.35E+06 5.84E+06 7.29E+06 271999 246636 314074 7.59E+06 7.54E+06 7.42E+06 18.61130943 18.60441206 8.965784285 8.965784285 16.37488665 8.965784285 19.51159825 19.40607003 19.14157333 21.67572966 22.47753694 22.79748738 18.05324182 17.91202387 18.26074499 22.85566845 22.84613309 22.82298776 met726 18.97835498 0.004200345 -0.324693785 0.435955132 2.004600329 1.682796698 2.867477937 2.883540846 11.43548507 15.39383526 19.35308054 22.316918 18.07533689 22.84159643 0 0 0 0 0 0 19.59615342 0.583557641 0.048467697 0 1 1 2 C11H22O 20.08939979 red -0.084883237 0.134978172 0.167214186 0.52843397 0.485995817 0.473311203 0.804275678 0.84870229 0.889568081 0.334691136 0.908667643 1.012000689 0.705766683 0.872985395 0.940022806 0.930892391 0.927168386 0.949093453 11627 1 109 1582 5.319 63.948269 160 Acetone-D6 C3D6O 933 999 17.10% 666-52-4 w9n11 753 Thioformaldehyde CH2OS 933 999 17.10% w9n11 1092 Tetrahydrothiophene-1-dioxide C4H8O2S 929 992 14.40% w9n11 25220 met_191 4092 500 500 500 500 500 500 500 500 500 4.71E+06 4.67E+06 500 500 4.80E+06 4.41E+06 4.54E+06 1.53E+06 11.99859043 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 22.16729563 22.15499112 8.965784285 8.965784285 22.19460298 22.07234723 22.11426087 20.54510022 met191 10.77056277 0.095731617 -1.01630962 -1.033833361 -0.907767027 0.348222822 1.570960149 2.534832027 8.965784285 9.976719666 8.965784285 17.76269034 13.37539051 21.5772361 0 0 0 0 0 0 14.33156418 0.625597051 0.14493446 0 1 0 1 C3D6O 12.02261121 black -0.200038012 -1.255579027 -0.418655904 -1.031289174 0.330080615 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 11629 1 111 1582 5.319 63.948269 -817 5-Thiomethylfurfural C6H6O2S 492 493 53.40% w9n11 52814 " (S,S)-N-[1(S)-(2-Furylethyl)]-1(S)-phenylethylamine" C14H17NO 473 485 25.90% w9n11 223460 " 4-(2,4-Dimethylcyclohex-4-enyl)but-3-en-2-one" C12H18O 413 536 4.60% w9n11 127109 met_192 4092 500 500 500 500 500 500 500 500 500 4.71E+06 4.67E+06 500 500 4.80E+06 4.41E+06 4.54E+06 1.53E+06 11.99859043 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 22.16729563 22.15499112 8.965784285 8.965784285 22.19460298 22.07234723 22.11426087 20.54510022 met192 10.77056277 0.095731617 -1.01630962 -1.033833361 -0.907767027 0.348222822 1.570960149 2.534832027 8.965784285 9.976719666 8.965784285 17.76269034 13.37539051 21.5772361 0 0 0 0 0 0 14.33156418 0.625597051 0.14493446 0 1 0 1 C6H6O2S 12.02261121 black -1.418631617 -1.255579027 -1.266897303 2.817700714 2.862211721 2.863072802 3.007972144 2.944265998 2.924980826 2.982057223 2.964939574 3.084557772 2.975415795 -0.902007961 -0.914764625 2.887352616 2.85756988 2.829006033 11776 0.25 85 1582 5.319 63.948269 -566 " (-)-(1S,2S)-Methyl-(2-isopropenylcyclopropyl)acetate" C9H14O2 686 699 77.90% 76273-95-5 w9n11 74818 " (1R,6R)-6-Methyl-3-cyclohexene-1-carboxylic acid" C8H12O2 636 648 15.90% w9n11 50497 " Undeca-2,5-diyn-1-ol" C11H16O 585 588 3.19% w9n11 95763 met_196 4092 500 500 500 500 500 500 500 500 500 4.71E+06 4.67E+06 500 500 4.80E+06 4.41E+06 4.54E+06 1.53E+06 11.99859043 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 22.16729563 22.15499112 8.965784285 8.965784285 22.19460298 22.07234723 22.11426087 20.54510022 met196 10.77056277 0.095731617 -1.01630962 -1.033833361 -0.907767027 0.348222822 1.570960149 2.534832027 8.965784285 9.976719666 8.965784285 17.76269034 13.37539051 21.5772361 0 0 0 0 0 0 14.33156418 0.625597051 0.14493446 0 1 0 1 C9H14O2 12.02261121 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.274121431 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 33904 0.947022 40 6422 21.558001 122.036301 -100 " cis-Ethyl 5-cyano-2,5-dimethyl-2,5-dihydrofuran-2-carboxylate" C10H13NO3 949 992 17.40% 78582-65-7 w9n11 168255 " trans-Ethyl 5-cyano-2,5-dimethyl-2,5-dihydrofuran-2-carboxylate" C10H13NO3 949 992 17.40% 78582-66-8 w9n11 168256 " 2-(2,6-dimethylphenoxy)tetrahydro-2H-pyran" C13H18O2 940 983 12.60% w9n11 198391 met_811 620096 485351 412216 500 500 500 500 500 500 370912 500 364550 19842 459582 402478 500 14160 500 19.24213206 18.88866894 18.65304098 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 18.50071742 8.965784285 18.47575718 14.27626983 18.80996277 18.6185504 8.965784285 13.78953364 8.965784285 met811 16.31168831 0.012175273 -1.01630962 1.414211726 -0.907767027 1.446733491 0.898567838 -0.5059804 8.965784285 18.92794732 8.965784285 15.31408629 17.23492767 10.57370074 0 0 0 0 0 0 14.20328926 0.631247039 0.048467697 0 1 1 2 C10H13NO3 5.660835668 red -0.158751556 -0.446557095 -0.346638867 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 39139 1 10 7062 23.705002 106.998169 -338 " (2RS,5RS,6RS,8RS,10SR)-8-Methoxymethoxy-6-methoxymethoxymethyl-10-methyl-2-pivaloyloxyspiro[4.5]decane" C21H38O6 867 999 6.47% w9n11 654473 " Methyl 4,6-O Benzylidene-?,D-xylo-hexopyranoside-3-ulose" C14H16O6 863 994 5.47% w9n11 408634 " Ethyl 4,5,5-trimethyl-2,3-pentadienesulfonate" C11H20O3S 858 989 4.40% w9n11 270820 met_869 500 12412 500 500 500 500 10723 10999 11049 9903 17359 96163 4242 16410 36391 91845 159684 23293 8.965784285 13.59944798 8.965784285 8.965784285 8.965784285 8.965784285 13.38842097 13.42508474 13.43162818 13.27364992 14.08339622 16.55319428 12.05052891 14.00228762 15.15129408 16.48691356 17.28486024 14.50760884 met869 15.96536797 0.013941064 -1.01630962 -0.900477456 0.33944866 0.449123735 0.692056085 1.01992399 8.965784285 10.51033885 13.41504463 14.63674681 13.73470353 16.09312755 0 0 0 0 0 0 13.67799227 0.65548979 0.048467697 0 1 1 2 C21H38O6 4.513738029 red -1.418631617 0.003857114 0.165663115 0.156248902 -1.021077498 -0.996562187 -0.265573368 -0.899620229 -0.894633495 -0.158622913 -0.89416719 -0.91438692 -0.497248955 -0.902007961 -0.132208789 -0.937350513 -0.944790729 -0.967098111 36486 1 22 5434 18.242998 119.051064 113 " Benzaldehyde, 4-methyl- (CAS)" C8H8O 934 968 42.40% 104-87-0 w9n11 25639 " Benzaldehyde, 2-methyl-" C8H8O 897 902 10.30% 529-20-4 w9n11 25615 " Benzaldehyde, 2-methyl-" C8H8O 897 902 10.30% 529-20-4 mainlib 61648 met_837 6270 8002 9962 500 500 500 1602 500 500 30751 16695 21329 68205 500 15955 23569 14061 120839 12.61424973 12.96614491 13.2822197 8.965784285 8.965784285 8.965784285 10.64565843 8.965784285 8.965784285 14.90834571 14.02712847 14.38052871 16.05758988 8.965784285 13.96172099 14.52460293 13.77941158 16.88272662 met837 14.995671 0.020290412 -1.01630962 -0.221615354 -0.748198389 0.233235341 0.633100701 0.733583947 8.965784285 12.95420478 9.525742334 14.43866763 12.99503172 15.06224704 0 0 0 0 0 0 12.9951787 0.689931589 0.053741495 0 1 1 2 C8H8O 6.525849753 red 1.128633361 1.147706949 1.24887039 1.368819658 1.454035494 1.448630408 1.622848451 1.631930951 1.646024396 1.601854498 1.609042843 1.735249667 1.643615009 1.662214272 1.689444373 1.64043301 1.594553251 1.578913641 18315 0.999807 39 9139 30.674 105.033669 -625 " 2,2-difluoro-3-hydroxy-1-phenyl-1-hexanone" C12H14F2O2 768 987 16.60% w9n11 260278 " 2-Phenylhexahydro-1,4-dioxoxino[2,3-b]-1,4-dioxin" C12H14O4 761 959 12.70% w9n11 242398 " Benzoic acid, 1-methylpropyl ester" C11H14O2 752 844 9.22% 3306-36-3 mainlib 81009 met_315 56206 42776 25394 500 500 5318 15210 17013 10813 24478 16350 15668 14734 16623 17422 11593 9304 8262 15.77843653 15.38451396 14.63220004 8.965784285 8.965784285 12.37666806 13.89273253 14.05434994 13.40047922 14.57919807 13.99700302 13.93553341 13.84686153 14.02089315 14.08862263 13.50096633 13.18363538 13.01227534 met315 17.38528139 0.00796685 -0.700976494 0.410726677 0.442998136 0.519016103 0.55630105 0.229120002 10.10274554 15.26505018 13.78252057 14.17057816 13.9854591 13.23229235 0 0 0 0 0 0 14.08718007 0.717158828 0.048467697 0 1 1 2 C12H14F2O2 3.424192117 red -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.495942651 -0.59234311 -0.3110778 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30697 1 62 14229 47.750999 81.07003 -680 " 1,2-Dihydro-4-(4-chlorophenyl)-1-methyl-6-methylthio-2-phenyl-3H-indazol-3-one" C21H17ClN2OS 600 600 56.20% w9n11 644246 " 1,3-dimethoxy-10-methyl-4,5-diphenyl-7a,8,10,10a-tetrahydro-7H-isoxazolo[4,3-c]pyrrolo[3,2,1-ij]quinoline" C27H26N2O3 531 585 8.34% w9n11 710540 " Methyl 10-epi-7-methoxy-9-methyl-4,6,9-trihydroxy-5,12-dioxo-9-(triethylsilyloxy)-5,7,8,9,10,12-hexahydrotetracene-10-carboxylate" C22H20O8 520 835 5.72% w9n11 692403 met_711 15682 254484 123146 500 500 500 7923 500 500 33797 500 500 500 49194 33815 500 128280 500 13.93682194 17.95721543 16.91001024 8.965784285 8.965784285 8.965784285 12.95183109 8.965784285 8.965784285 15.04460757 8.965784285 8.965784285 8.965784285 15.58619475 15.04537573 8.965784285 16.96893673 8.965784285 met711 10.04329004 0.12284078 -1.01630962 0.680585725 -0.529138628 0.299548497 -0.343535365 -0.213487767 8.965784285 16.26801587 10.29446655 10.99205871 13.19911825 11.63350177 0 0 0 0 0 0 12.47743223 0.718560046 0.170498599 0 1 0 1 C21H17ClN2OS 1.697766156 black 0.74408164 -0.126319817 0.039325823 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.867434389 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 43690 1 29 14229 47.750999 81.07003 -1647 Supraene C30H50 531 551 13.90% 7683-64-9 replib 8702 " 2,6,10,14,18,22-TETRACOSAHEXAENE, 2,6,10,15,19,23-HEXAMETHYLC30H50?" MF: 531 551 13.90% 7683-64-9 w9n11 690818 " 2,6,10,14,18,22-Tetracosahexaene, 2,6,10,15,19,23-hexamethyl-, (all-E)- (CAS)" C30H50 531 551 13.90% 111-02-4 w9n11 690835 met_956 15682 254484 123146 500 500 500 7923 500 500 33797 500 500 500 49194 33815 500 128280 500 13.93682194 17.95721543 16.91001024 8.965784285 8.965784285 8.965784285 12.95183109 8.965784285 8.965784285 15.04460757 8.965784285 8.965784285 8.965784285 15.58619475 15.04537573 8.965784285 16.96893673 8.965784285 met956 10.04329004 0.12284078 -1.01630962 0.680585725 -0.529138628 0.299548497 -0.343535365 -0.213487767 8.965784285 16.26801587 10.29446655 10.99205871 13.19911825 11.63350177 0 0 0 0 0 0 12.47743223 0.718560046 0.170498599 0 1 0 1 C30H50 1.697766156 black 0.065614038 -0.018900348 -0.215248305 0.116485277 -0.030631144 -0.075394512 -0.929047357 0.086807919 -0.190271206 0.048849321 0.138278037 -0.91438692 0.218507619 -0.042493544 -0.914764625 0.157379641 0.212815027 0.216893219 587 1 65 13828 46.406002 57.070354 -503 Tricosane (CAS) C23H48 825 910 15.10% 638-67-5 w9n11 528817 Eicosane (CAS) C20H42 820 878 12.20% 112-95-8 w9n11 416894 Heptadecane (CAS) C17H36 817 868 10.80% 629-78-7 w9n11 297252 met_15 610927 829294 457790 500 500 500 500 500 111486 500 500 500 500 500 500 500 48458 62267 19.22064048 19.66152413 18.80432642 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 16.76650303 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 15.56444724 15.92618015 met15 14.1991342 0.027489124 -1.01630962 1.495123269 -0.18741045 -0.909665007 -0.920334869 0.295541128 8.965784285 19.22883034 11.56602387 8.965784285 8.965784285 13.48547056 0 0 0 0 0 0 12.44237867 0.720584426 0.065061594 0 1 1 2 C23H48 1.229805446 red -0.211227878 -0.177363036 -0.372661021 0.11276522 -1.021077498 0.095919462 -0.929047357 0.273038948 -0.894633495 0.051423214 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.001607912 -0.944790729 -0.967098111 26102 0.77624 57 13828 46.406002 57.070354 -591 Tricosane (CAS) C23H48 778 818 24.40% 638-67-5 w9n11 528817 Pentatriacontane (CAS) C35H72 765 807 15.80% 630-07-9 w9n11 765470 Tricosane (CAS) C23H48 759 802 24.40% 638-67-5 w9n11 528816 met_537 610927 829294 457790 500 500 500 500 500 111486 500 500 500 500 500 500 500 48458 62267 19.22064048 19.66152413 18.80432642 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 16.76650303 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 15.56444724 15.92618015 met537 14.1991342 0.027489124 -1.01630962 1.495123269 -0.18741045 -0.909665007 -0.920334869 0.295541128 8.965784285 19.22883034 11.56602387 8.965784285 8.965784285 13.48547056 0 0 0 0 0 0 12.44237867 0.720584426 0.065061594 0 1 1 2 C23H48 1.229805446 red 0.093148957 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 0.025163574 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29725 1 45 13828 46.406002 57.070354 -185 n-cetyl thiocyanate C17H33NS 886 943 11.00% w9n11 418640 n-Cetyl thiocyanate C17H33NS 886 943 11.00% w9n11 418641 Docosane (CAS) C22H46 877 931 7.95% 629-97-0 w9n11 493291 met_644 610927 829294 457790 500 500 500 500 500 111486 500 500 500 500 500 500 500 48458 62267 19.22064048 19.66152413 18.80432642 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 16.76650303 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 15.56444724 15.92618015 met644 14.1991342 0.027489124 -1.01630962 1.495123269 -0.18741045 -0.909665007 -0.920334869 0.295541128 8.965784285 19.22883034 11.56602387 8.965784285 8.965784285 13.48547056 0 0 0 0 0 0 12.44237867 0.720584426 0.065061594 0 1 1 2 C17H33NS 1.229805446 red 2.280969486 -1.255579027 1.237494736 -1.031289174 -1.021077498 -0.996562187 -0.929047357 1.139809155 -0.894633495 1.780256469 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 20770 1 110 12119 40.672001 87.044212 -579 " Hexadecanoic acid, methyl ester" C17H34O2 651 675 55.50% 112-39-0 replib 10416 " Hexadecanoic acid, methyl ester (CAS)" C17H34O2 647 693 55.50% 112-39-0 w9n11 382588 " Pentadecanoic acid, 14-methyl-, methyl ester (CAS)" C17H34O2 631 631 25.30% 5129-60-2 w9n11 382650 met_371 188321 160506 157653 500 14177 500 15890 11674 12366 20732 13173 12122 9139 11718 15505 25126 14926 17007 17.52283436 17.2922677 17.2663931 8.965784285 13.79126466 8.965784285 13.9558315 13.51101135 13.59409129 14.33957168 13.68529632 13.56534013 13.1578206 13.51643873 13.92044591 14.6168934 13.86553997 14.05384105 met371 14.04329004 0.029156311 -0.565866574 0.985120664 0.416339987 0.390046443 0.469090566 0.490654372 10.57427774 17.36049839 13.68697805 13.86340271 13.53156841 14.17875814 0 0 0 0 0 0 14.52424114 0.728043389 0.067388999 0 1 1 2 C17H34O2 2.140150714 red -0.894577118 -1.255579027 0.347062236 -1.031289174 0.444321547 0.345675711 -0.929047357 0.372112855 -0.894633495 -0.952450498 0.308165309 0.48670466 0.580073173 0.440138954 0.8398185 -0.937350513 -0.944790729 0.473157411 21454 1 264 12617 42.343002 71.049232 -1374 trans-2-Hexadecenoic acid C16H30O2 450 489 18.60% 929-79-3 mainlib 5965 trans-2-Hexadecenoic acid C16H30O2 450 489 18.60% 929-79-3 w9n11 336565 " 2H-Pyran-2-one, tetrahydro-6-nonyl-" C14H26O2 418 486 4.97% 2721-22-4 mainlib 72165 met_399 156407 113505 97622 500 500 7756 13166 12022 10656 16149 9497 6389 7827 7062 8273 13933 10498 13210 17.25494556 16.79239633 16.57491869 8.965784285 8.965784285 12.92109709 13.68452948 13.5533893 13.37937837 13.97915721 13.21325614 12.64137442 12.93424373 12.78586111 13.01419487 13.76621831 13.35782688 13.68934285 met399 16.01731602 0.013661327 -0.650644523 0.851958631 0.374682969 0.213173077 0.302327472 0.331781792 10.28422189 16.87408686 13.53909905 13.27792926 12.91143323 13.60446268 0 0 0 0 0 0 14.04140222 0.732421287 0.048467697 0 1 1 2 C16H30O2 1.677945083 red 0.586698529 0.591804968 0.62951474 0.296891657 0.223274459 -0.996562187 0.320923802 -0.899620229 -0.894633495 0.400193163 0.347782982 0.216314999 0.364091818 0.558069165 0.380504079 -0.937350513 0.527625562 0.157586806 25651 1 122 12617 42.343002 71.049232 -1682 " 2-Pyrrolidinone, 1-methyl- (CAS)" C5H9NO 420 768 35.10% 872-50-4 w9n11 9920 4-METHYL-3-OXO-1-CYCLOHEXENYL 2-METHYLPROPIONAT C11H16O3 393 621 10.30% w9n11 171438 " (2'E,4'Z)-N-(1'-methylundeca-2',4'-dienyl)acetamide" C14H25NO 370 616 3.76% w9n11 247004 met_503 156407 113505 97622 500 500 7756 13166 12022 10656 16149 9497 6389 7827 7062 8273 13933 10498 13210 17.25494556 16.79239633 16.57491869 8.965784285 8.965784285 12.92109709 13.68452948 13.5533893 13.37937837 13.97915721 13.21325614 12.64137442 12.93424373 12.78586111 13.01419487 13.76621831 13.35782688 13.68934285 met503 16.01731602 0.013661327 -0.650644523 0.851958631 0.374682969 0.213173077 0.302327472 0.331781792 10.28422189 16.87408686 13.53909905 13.27792926 12.91143323 13.60446268 0 0 0 0 0 0 14.04140222 0.732421287 0.048467697 0 1 1 2 C5H9NO 1.677945083 red 1.347525174 1.285664723 1.275400501 1.297848012 1.277179252 1.057969579 -0.929047357 -0.899620229 -0.894633495 1.126873212 0.99033345 -0.91438692 -0.912222436 -0.902007961 1.142332297 1.183060472 1.177515945 1.276183109 26852 1 162 12617 42.343002 71.049232 -1844 1-Azido-2-hydroxyoctan-3-one C8H15N3O2 410 738 11.40% w9n11 143326 " 2-Pyrrolidinone, 1-methyl- (CAS)" C5H9NO 402 774 8.52% 872-50-4 w9n11 9920 1-Carboxy-2-(hydroxymethyl)cyclopropane C5H8O3 389 688 5.50% w9n11 21906 met_549 156407 113505 97622 500 500 7756 13166 12022 10656 16149 9497 6389 7827 7062 8273 13933 10498 13210 17.25494556 16.79239633 16.57491869 8.965784285 8.965784285 12.92109709 13.68452948 13.5533893 13.37937837 13.97915721 13.21325614 12.64137442 12.93424373 12.78586111 13.01419487 13.76621831 13.35782688 13.68934285 met549 16.01731602 0.013661327 -0.650644523 0.851958631 0.374682969 0.213173077 0.302327472 0.331781792 10.28422189 16.87408686 13.53909905 13.27792926 12.91143323 13.60446268 0 0 0 0 0 0 14.04140222 0.732421287 0.048467697 0 1 1 2 C8H15N3O2 1.677945083 red -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.36657186 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 42383 1 10 2147 7.214 93.990517 -119 (-)-N-(2S)-Carbomethoxypelletierine C10H17NO3 833 945 77.20% w9n11 179139 " (2S,3S)-1,1-Dibromo-1-fluoro-2,3-butanediol" C4H7Br2FO2 742 856 6.53% w9n11 361860 3-Piperidino-1-butanol C11H23NO 742 855 6.53% w9n11 143801 met_936 500 500 500 500 500 500 500 500 16882 18347 28522 500 13434 14152 14068 24940 32108 30570 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 14.04319821 14.16325656 14.79978753 8.965784285 13.71360131 13.78871833 13.78012962 14.60617384 14.97064518 14.89982893 met936 16.58874459 0.010919646 -1.01630962 -1.313702649 -0.438893756 0.454999793 0.113505586 0.66890069 8.965784285 8.965784285 10.65825559 12.64294279 13.76081642 14.82554932 0 0 0 0 0 0 12.17066968 0.736671401 0.048467697 0 1 1 2 C10H17NO3 13.02890449 red -1.418631617 -1.255579027 -1.266897303 -0.111302421 -0.092098558 -0.183677653 -0.167176432 -0.18164276 -0.894633495 0.060794838 -0.164402092 -0.91438692 -0.912222436 -0.183753154 -0.914764625 0.074073569 -0.944790729 -0.967098111 23077 1 21 13322 44.708 225.256714 -240 " Trimethylester of 1-Methyl-3,4,5-pyrazoltricarboxylic acid" C10H12N2O6 806 902 43.40% 20544-67-6 w9n11 339568 2-(5-[4-Trifluoromethyl]phenyl-2-furyl)ethanol C13H11F3O2 784 880 17.10% w9n11 340304 " (1R*,2S*)-1-Hydroxy-2-(methoxycarbonyl)-2-methyl-5-methylenecycloheptan-3-one, Ethylene Acetal" C13H20O5 776 870 12.80% w9n11 340506 met_439 4448 43636 39697 500 500 500 2677 17104 7085 5666 500 3764 3220 500 500 7371 7421 5875 12.11894107 15.41323124 15.27674236 8.965784285 8.965784285 8.965784285 11.38640142 14.06204614 12.79055214 12.46811489 8.965784285 11.87805091 11.65284497 8.965784285 8.965784285 12.84764464 12.85739789 12.52037314 met439 12.69264069 0.048184946 -1.01630962 0.135115615 0.149317733 -0.656618173 -0.308063064 0.093527984 8.965784285 14.26963822 12.74633323 11.10398336 9.861471181 12.74180522 0 0 0 0 0 0 12.14464624 0.738249934 0.093439143 0 1 1 2 C10H12N2O6 5.038398363 red 0.794831728 0.929076083 0.943132444 1.010950663 -1.021077498 0.935827107 0.911947005 0.886449537 0.87169505 0.984024465 0.910803315 0.952163246 0.948922311 0.928735929 0.917515385 1.080501344 1.038986959 -0.967098111 39147 1 12 2287 7.684 108.056602 -591 " 1,2-Ethanediol, 1,2-diphenyl- (CAS)" C14H14O2 777 955 15.70% 492-70-6 w9n11 221282 meta - cresol AND para - cresol C7H8O 772 974 12.70% w9n11 15200 " Phenol, 2-methyl- (CAS)" C7H8O 766 966 9.96% 95-48-7 w9n11 15103 met_870 5547 4871 4531 500 1023 500 500 500 500 12902 35319 31867 5309 2692 500 33327 43492 40088 12.43749201 12.25000227 12.14561378 8.965784285 9.99859043 8.965784285 8.965784285 8.965784285 8.965784285 13.6553071 15.10815688 14.95977559 12.37422443 11.39446269 8.965784285 15.02440384 15.40846243 15.29088282 met870 15.96536797 0.013941064 -0.919900494 -0.406765981 -0.907767027 -0.357158238 0.670070111 0.783749182 9.310053 12.27770268 8.965784285 14.57441319 10.91149047 15.2412497 0 1 0 0 0 1 12.39412806 0.751166436 0.048467697 0 1 1 2 C14H14O2 14.06254581 red -1.418631617 -0.015903447 -1.266897303 -1.031289174 -1.021077498 -0.996562187 0.331250824 0.344534954 0.342560203 0.273827015 0.52866527 1.27367597 -0.040729435 0.538381753 0.849718886 1.151213776 1.3511765 0.557381693 1698 1 13 2510 8.432 71.049118 -185 " 3-Methyl-3-butene-1,2-diol" C5H10O2 888 966 12.90% w9n11 12213 " 5,5-Dideuteriomethoxycyclohexane" C7H12D2O 874 953 8.06% w9n11 20883 Acrolein oxime C3H5NO 862 996 5.37% 5314-33-0 w9n11 1848 met_36 3948 2293 2657 500 500 16893 146514 189674 161111 23777 41797 38024 6473 500 6188 38978 58968 62759 11.94690627 11.16302064 11.37558251 8.965784285 8.965784285 14.04413794 17.160679 17.53316241 17.29769547 14.53727908 15.35111178 15.21462269 12.66021879 8.965784285 12.59525748 15.25037245 15.84764464 15.93753474 met36 16.55411255 0.01106949 -0.54682041 -0.620091838 1.436835588 -0.216635924 0.800771168 0.904363873 10.65856884 11.49516981 17.33051229 15.03433785 11.40708685 15.67851728 0 0 0 0 0 0 14.18912482 0.751178735 0.048467697 0 1 1 2 C5H10O2 8.426128795 red -1.418631617 -1.255579027 -1.266897303 -1.031289174 -0.191807251 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 7626 0.914013 78 11341 38.062 99.044273 -1647 " 1,5-Heptadien-4-ol, 4,6-dimethyl-1-(methylthio)-, (E)-" C10H18OS 515 555 13.40% 97369-75-0 mainlib 71895 " 1,5-Heptadien-4-ol, 4,6-dimethyl-1-(methylthio)-, (E)-" C10H18OS 515 555 13.40% 97369-75-0 w9n11 145567 " 6,6-Dimethyl-9-methylene-undecane-2,5,10-trione" C14H22O3 503 558 8.91% 70412-59-8 mainlib 10660 met_107 79375 92108 71235 500 500 500 4710 2961 500 5579 500 500 3231 500 500 5103 4359 4650 16.27639707 16.49103885 16.12029864 8.965784285 8.965784285 8.965784285 12.20151134 11.53186878 8.965784285 12.44579084 8.965784285 8.965784285 11.65776504 8.965784285 8.965784285 12.31712993 12.08978149 12.183015 met107 14.06060606 0.028966439 -1.01630962 0.692795083 -0.361762492 -0.656154839 -0.590128518 -0.057130641 8.965784285 16.29591152 10.89972147 10.12578647 9.863111202 12.19664214 0 0 0 0 0 0 11.87623456 0.754934928 0.067236874 0 1 1 2 C10H18OS 2.602182571 red 0.605252435 0.757703534 0.715429281 -1.031289174 -1.021077498 -0.996562187 -0.006977284 -0.183676697 -0.894633495 0.038168555 -0.89416719 -0.91438692 -0.151691932 -0.902007961 -0.914764625 -0.006705584 -0.082604202 -0.082082138 24089 0.769501 63 12938 43.419998 85.101341 -1709 N-D2-BENZAMIDE C7H5D2NO 479 791 20.70% 33093-38-8 w9n11 26235 " Benzoic acid, 2-methylpropyl ester (CAS)" C11H14O2 469 799 14.60% 120-50-3 w9n11 125856 3-hydroxycarbonylpyridine C13H21N5O4 462 822 11.20% w9n11 493671 met_468 171219 141898 137216 500 500 500 500 44410 500 500 500 26682 500 500 8440 500 500 500 17.38548328 17.11449473 17.06608919 8.965784285 8.965784285 8.965784285 8.965784285 15.43859695 8.965784285 8.965784285 8.965784285 14.70357919 8.965784285 8.965784285 13.04302728 8.965784285 8.965784285 8.965784285 met468 15.48051948 0.016831188 -1.01630962 0.938092577 -0.305790439 -0.521972465 -0.368778361 -0.949746451 8.965784285 17.18868907 11.12338851 10.87838259 10.32486528 8.965784285 0 0 0 0 0 0 11.69622195 0.766553878 0.049713917 0 1 1 2 C7H5D2NO 1.959957276 red 0.68658027 0.691315914 0.70908881 0.639234767 0.55026056 0.464104431 0.565129787 0.474294615 0.398880327 0.556220767 0.471013951 0.48862199 0.507458993 0.586190042 0.498234379 0.633767757 0.552627885 0.66770923 46132 1 15 12692 42.593998 219.173798 -107 (+-)-Tremulenolide A C15H22O2 970 980 25.90% w9n11 278282 " 5-(Butylcarbamoyl)benzo[1,2-c]-1,2,5-oxadiazole" C11H13N3O2 961 972 18.80% w9n11 233416 " 4,5-Dihydro-N-methyl-3-phenyl-1H-pyrazole-1-carbothioamide" C11H13N3S 949 959 12.50% 88499-56-3 w9n11 233432 met_1004 4504 3426 3328 500 500 3817 10971 13036 14248 6017 9804 17356 7634 7616 12956 5327 5767 9759 12.13699111 11.74230944 11.70043972 8.965784285 8.965784285 11.89822347 13.42140741 13.67021364 13.7984718 12.55482864 13.25915477 14.08314687 12.89822347 12.89481776 13.66133275 12.37910757 12.49360531 13.25251761 met1004 16.77922078 0.010129823 -0.745208265 -0.520887218 0.399255305 0.281702162 0.310024444 0.083824978 9.943264014 11.85991342 13.63003095 13.29904343 13.151458 12.70841016 0 0 0 0 0 0 12.92977119 0.76902088 0.048467697 0 1 1 2 C15H22O2 5.145649817 red -0.540708641 -0.512756359 -0.509196654 -1.031289174 -1.021077498 -0.183258122 0.340650818 0.412926485 0.444188613 0.069207268 0.299504187 0.561361876 0.198758747 0.221656422 0.424691318 0.010505168 0.028846428 0.212123337 29556 0.938449 62 13101 43.966999 71.085732 -740 5-(Tetrahydro-2-furyl)propanoic acid C7H12O3 532 837 60.00% w9n11 56809 " (3R*,4R*)/(3R*,4S*)-3,4-Dimethyl-5-hexene-1,4-diol" C8H16O2 458 743 7.98% w9n11 57501 Ethyl (3Z)-2-fluorohex-3-enoate C8H13FO2 453 813 6.43% w9n11 86383 met_642 5.27E+06 500 262965 500 500 500 500 79326 500 387995 500 500 500 500 500 500 500 500 22.32937153 8.965784285 18.00451127 8.965784285 8.965784285 8.965784285 8.965784285 16.27550618 8.965784285 18.56567854 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met642 10.12987013 0.119288374 -1.01630962 0.754295065 -0.227957232 -0.909665007 -0.009432547 -0.949746451 8.965784285 16.43322236 11.40235825 12.16574903 8.965784285 8.965784285 0 0 0 0 0 0 11.58657964 0.773807678 0.167498184 0 1 0 1 C7H12O3 1.616797453 black -0.498583478 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.595659277 -0.34403795 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.490366166 -0.914764625 -0.937350513 -0.944790729 -0.967098111 22465 1 56 9326 31.301001 121.029198 -1618 2-Hydroxy-3-pyrazin-2-ylacrylic acid C7H6N2O3 467 560 14.60% w9n11 97913 2-Hydroxy-3-pyrazin-2-ylacrylic acid C7H6N2O3 467 560 14.60% mainlib 66495 " 3-Decene-2,9-dione, 4-methyl-6-methylene-, EC12H18O2?" MF: 461 491 11.50% mainlib 10312 met_431 38542 31886 21735 6228 500 500 10888 10239 7052 7575 9938 7790 7875 10736 11135 5071 4097 500 15.23414382 14.96063551 14.40773248 12.60455323 8.965784285 8.965784285 13.41045135 13.3217872 12.78381676 12.88703017 13.27873983 12.92740761 12.94306421 13.39016896 13.44281394 12.30805456 12.00035218 8.965784285 met431 15.94805195 0.014035526 -0.678298905 0.301966628 0.272112461 0.312368469 0.232263362 -0.361203167 10.17870727 14.86750393 13.17201844 13.0310592 13.25868237 11.09139701 0 0 0 0 0 0 13.08413219 0.777942864 0.048467697 0 1 1 2 C7H6N2O3 3.866623882 red 0.164632595 0.256085527 0.004539001 0.571183581 0.560704543 0.66243779 0.797399897 0.808769842 1.0137604 0.611809043 0.773064025 0.859912948 0.909907376 0.905401714 0.880203871 0.340045718 0.407697628 0.424684826 30945 1 15 1278 4.299 96.056839 109 " Furan, 2,5-dimethyl- (CAS)" C6H8O 922 967 57.90% 625-86-5 w9n11 8186 " N-(Buta-2,3-dien-2-yl)azomethane" C5H8N2 900 944 22.90% w9n11 8095 " Furan, 2,5-dimethyl- (CAS)" C6H8O 878 895 57.90% 625-86-5 w9n11 8181 met_727 70115 59973 62216 3515 5382 9482 4117 4048 4154 102196 153847 128880 238192 169050 162095 123729 166706 174182 16.0974355 15.87202552 15.92499802 11.77930897 12.39392668 13.21097568 12.00737773 11.98299357 12.0202855 16.6409792 17.23113679 16.97566887 17.86176543 17.36709049 17.30648006 16.91682416 17.3469465 17.41023602 met727 18.77056277 0.004569185 -0.042486926 0.603039903 -0.056180383 1.522078284 1.343900618 1.331587678 12.46140378 15.96481968 12.00355227 16.94926162 17.51177866 17.22466889 0 1 0 0 0 1 15.93081623 0.782220044 0.048467697 0 1 1 2 C6H8O 22.34399605 red 0.033794052 0.077884539 0.133739582 0.440998683 0.334391033 0.354739761 1.33320294 0.619842511 1.251669043 0.632580767 0.386381781 0.553765974 0.85969951 0.861128426 0.818627327 0.513028202 0.407164036 0.358248295 32038 1 46 8931 29.976002 58.041435 -2259 Tridec-12-en-2-one C12H24O 525 768 10.60% w9n11 142364 2-Dodecanone C12H24O 519 557 8.34% 6175-49-1 mainlib 27956 2-Dodecanone C12H24O 519 557 8.34% 6175-49-1 w9n11 142166 met_763 22191 12405 11794 500 500 500 2606 2041 2490 5178 2514 2450 500 500 500 3035 3786 2510 14.43768706 13.59863411 13.52576548 8.965784285 8.965784285 8.965784285 11.34762137 10.99506047 11.28193003 12.33817925 11.29576893 11.25856603 8.965784285 8.965784285 8.965784285 11.5674808 11.8864587 11.29347165 met763 16.32900433 0.012092884 -1.01630962 0.025550685 -0.278911521 -0.909665007 -0.164008794 -0.226793343 8.965784285 13.85402888 11.20820395 11.63083807 8.965784285 11.58247038 0 0 0 0 0 0 11.44826512 0.783156591 0.048467697 0 1 1 2 C12H24O 1.936263382 red -0.267295441 0.047765724 -0.036979476 0.217174445 0.223719856 -0.996562187 -0.929047357 -0.899620229 -0.57016857 -0.36603718 -0.395589894 -0.321908345 -0.469364095 -0.065962061 -0.070669849 0.065315301 -0.123450531 0.104606122 32375 1 12 4083 13.71 62.017921 -941 4-tert-Butyl(diphenyl)silylbutan-2-ol C20H28OSi 689 868 21.40% w9n11 498251 " 1,3-Bis(tetrahydrofurfuryl)benzene" C16H22O2 682 806 16.40% 62113-38-6 w9n11 313116 " Benzyl-2,3,4-tri-O-(3-methylbutyl)-?,L-aribinopyranoside" C27H46O5 654 999 4.72% w9n11 734657 met_783 4645 3818 3837 4791 3946 500 41903 53029 43933 13531 47362 55045 18113 21544 28041 8709 11382 19125 12.18146288 11.89860139 11.90576305 12.2261111 11.94617524 8.965784285 15.35476592 15.69449392 15.4230174 13.72398084 15.53144238 15.7483239 14.14473789 14.39499851 14.77525018 13.08829136 13.47446646 14.22317213 met783 17.45454545 0.007750177 -0.43524307 -0.483882165 0.921180159 0.648020599 0.791615268 0.328710042 11.04602354 11.99527577 15.49075908 15.00124904 14.43832886 13.59530998 0 0 0 0 0 0 14.10418455 0.783173497 0.048467697 0 1 1 2 C20H28OSi 4.523553683 red -1.418631617 -1.255579027 -1.266897303 -0.384227006 -0.346541023 -0.288258262 -0.430551861 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47179 1 124 11652 39.105 105.03759 -1008 " 1-Trichloroacetyl-1,2,3,4-tetrachloroquinoline" C11H10Cl3NO 615 835 40.00% w9n11 400105 " 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline" C11H10Cl3NO 603 847 26.70% w9n11 400104 " 2,3-Isopropylidenedioxy-2,3,3a,10a-tetrahydrofuran[4,5-b][1,2]oxazolo[ef]oxepanocyclohexane isomer" C15H21NO5 564 707 6.28% w9n11 451013 met_1037 45876 38211 33438 500 500 500 500 6654 3956 500 5862 2836 1030 500 500 6838 500 500 15.48545199 15.22170039 15.02920094 8.965784285 8.965784285 8.965784285 8.965784285 12.70000615 11.94982671 8.965784285 12.51717725 11.46964182 10.00842862 8.965784285 8.965784285 12.73935871 8.965784285 8.965784285 met1037 13.47186147 0.036125567 -1.01630962 0.405836483 -0.284920409 -0.811476734 -0.350519489 -0.600448161 8.965784285 15.24545111 11.20520572 10.98420112 9.313332397 10.22364243 0 0 0 0 0 0 11.39436655 0.786861143 0.076784538 0 1 1 2 C11H10Cl3NO 2.686039893 red 0.386285684 0.41810878 0.413114985 -1.031289174 -1.021077498 -0.996562187 -0.929047357 0.142236343 -0.067950214 -0.952450498 0.09321467 -0.192322639 -0.617657617 -0.902007961 -0.914764625 0.110544356 -0.944790729 -0.967098111 19381 0.999753 111 12582 42.224998 74.036758 -797 METHOXY-3-METHYLCHOLANTHRENE C22H18O 456 706 71.40% w9n11 461447 3-DIPHENLYPHOSPHINOYL-2-METHYLHEX-1-ENE C19H23OP 419 834 17.40% w9n11 460759 4-(4-Methoxycarbonylaminophenyl)-2-amino-5-cyano-6-methooxypyridine C15H14N4O3 348 697 2.47% w9n11 458776 met_331 28553 23687 20393 500 500 500 500 2996 2812 5294 3675 500 500 500 9093 6554 500 500 14.80135471 14.53180787 14.3157864 8.965784285 8.965784285 8.965784285 8.965784285 11.54882191 11.45738088 12.37014248 11.84352853 8.965784285 8.965784285 8.965784285 13.15054064 12.67815996 8.965784285 8.965784285 met331 12.25974026 0.056418916 -1.01630962 0.21529424 -0.437456295 -0.51174935 -0.330610018 -0.606112981 8.965784285 14.54964966 10.65732902 11.05981843 10.36070307 10.20324284 0 0 0 0 0 0 11.36614861 0.788814628 0.105627124 0 1 0 1 C22H18O 1.753386892 black -0.008403699 0.019490418 -0.081704593 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 20867 0.999945 162 11706 39.285999 135.08075 -702 " 1-Bromo-2-chloro-1,1,2,2-tetrafluoroethane" C2BrClF4 590 925 38.10% 354-53-0 w9n11 218455 " Hexadecane, 1-bromo-" C16H33Br 515 547 4.95% 112-82-3 mainlib 24350 " Hexadecane, 1-bromo-" C16H33Br 515 547 4.95% 112-82-3 w9n11 475922 met_374 127896 57134 96328 500 500 500 500 500 500 500 500 500 500 500 500 500 40744 39588 16.96461162 15.80206192 16.55566759 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 15.3143 15.27277556 met374 14.73593074 0.022413071 -1.01630962 0.735071472 -0.907767027 -0.909665007 -0.920334869 0.212614353 8.965784285 16.44078038 8.965784285 8.965784285 8.965784285 13.18428662 0 0 0 0 0 0 11.30448397 0.793117519 0.057436806 0 1 1 2 C2BrClF4 3.438394172 red -1.418631617 -1.255579027 -1.266897303 -0.419150788 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 11155 1 24 11741 39.403999 163.108383 -1051 [15-13C2H3]Dihydro-epi-deoxyarteannuin B C15H22O2 524 601 35.90% w9n11 278595 " [15-13C,D3]-Dihydro-epi-deoxyarteannuin B" C15H22O2 524 601 35.90% w9n11 278598 " 1,12-dichlor-9-oxapentacyclo[6.2.2.0(2,7).0(3,5).0(4,6)]dodec-11-en-10-on" C11H8Cl2O2 481 748 7.92% 96598-17-3 w9n11 299831 met_181 16076 12662 12965 500 500 500 500 500 1662 3807 500 500 4183 3878 500 2151 6545 6853 13.97262086 13.62821768 13.66233459 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.69870467 11.89443885 8.965784285 8.965784285 12.03032228 11.92109709 8.965784285 11.07079181 12.67617748 12.74251997 met181 13.59307359 0.034527216 -1.01630962 -0.002114462 -0.747740671 -0.339340252 -0.642444491 -0.067246883 8.965784285 13.75439104 9.543424412 9.942002475 10.97240122 12.16316309 0 0 0 0 0 0 11.27507645 0.795186119 0.074408553 0 1 1 2 C15H22O2 4.139386538 red -0.165660725 -0.146544962 -0.02129459 -0.082885218 0.088129318 0.032749778 0.326197374 0.309933838 0.283743416 -0.070300632 0.235546905 0.336360763 -0.055502559 0.377487605 0.375057325 0.330821684 0.287945881 0.17831177 30967 1 24 6410 21.517 51.023087 165 " 2,5-Dimethylpyrrole-3-arboxaldehyde" C7H9NO 904 966 79.40% w9n11 28047 2-2H-4-Pyridyl(dimethyl)amine C7H9DN2 832 951 11.10% w9n11 27159 " 2-Formyl-4,5-dimethyl-pyrrole" C7H9NO 771 921 1.92% 53700-95-1 w9n11 27990 met_728 84199 61720 52132 3597 500 500 500 500 500 51574 500 46580 500 60307 50159 500 500 8766 16.36151548 15.91345044 15.66988159 11.81257844 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 15.65435632 8.965784285 15.50742302 8.965784285 15.88003785 15.61422097 8.965784285 8.965784285 13.09770296 met728 10.71861472 0.097472121 -0.751866633 0.607541598 -0.907767027 0.381650312 0.343149218 -0.570868429 9.914715671 15.98161584 8.965784285 13.37585454 13.48668103 10.34309051 0 1 0 0 0 1 12.43060524 0.797605223 0.146749694 0 1 0 1 C7H9NO 2.371291862 black 1.251654048 1.323108652 -1.266897303 -1.031289174 1.053770006 -0.996562187 2.07614414 2.013243738 1.92441311 2.66556397 2.862460023 3.074409818 1.655139409 1.656527322 1.736723362 2.919771865 2.886022473 2.8448282 8602 1 6 5255 17.642 119.04924 105 Te(Se)-Phenyl 2-methyl(seleno)telluroperbenzoate C14H12OSeTe 981 981 32.30% w9n11 684189 " 1,2-bis(p-Tolyl)ethanone" C16H16O 957 957 10.80% w9n11 251348 2-(2-propyl)-(2H)-isobenzofuran C11H14O 954 954 9.55% 117436-88-1 w9n11 91169 met_131 13009 7778 8038 500 500 500 3665 500 500 5631 3571 3742 3091 2843 500 500 4605 500 13.66722245 12.92518352 12.97262086 8.965784285 8.965784285 8.965784285 11.83959748 8.965784285 8.965784285 12.45917544 11.80211242 11.86959384 11.59385794 11.47319838 8.965784285 8.965784285 12.16898544 8.965784285 met131 13.36796537 0.037550857 -1.01630962 -0.156693133 -0.634787972 -0.423141314 -0.046865989 -0.655064489 8.965784285 13.18834228 9.923722017 12.04362723 10.67761354 10.033518 0 0 0 0 0 0 11.17336461 0.802424748 0.07888591 0 1 1 2 C14H12OSeTe 6.748058043 red -0.476691025 -0.315996729 -0.292353292 -0.023699216 -0.193574907 -0.202146706 -0.22447403 -0.012973785 -0.035461947 -0.27839524 -0.217145862 -0.234595522 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 0.24436786 16494 1 52 10751 36.082001 172.051468 122 4-[(t-Butyl)dimethylsilyl]oxy-1-(t-butoxycarbonyl)-5-(iso-butyl)-2-pyrrolidinone C19H37NO4Si 784 784 64.80% w9n11 628627 Ethyl 3-methylquinoxaline-2-carboxylate C12H12N2O2 764 764 29.50% w9n11 225426 " (2RS,6RS)-tert-Butyl 6-methyl-4-phenyl-1,2,3,4-tetrahydropyridine-2-carboxylate" C17H23NO2 707 707 5.53% w9n11 390654 met_276 4136 500 500 500 500 500 4223 500 4114 4191 4297 4014 4083 4185 5191 500 2595 2667 12.01402047 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.04405253 8.965784285 12.00632608 12.03307881 12.06911406 11.9708249 11.99541385 12.03101191 12.34179677 8.965784285 11.34151882 11.38100211 met276 16.45021645 0.011531008 -1.01630962 -1.032409467 -0.334588582 -0.011134799 -0.052821341 -0.509723762 8.965784285 9.981863013 11.00538763 12.02433926 12.12274084 10.56276841 0 0 0 0 0 0 11.13941983 0.80486995 0.048467697 0 1 1 2 C19H37NO4Si 4.768346079 red 1.025812768 0.931490429 0.98762487 0.151779845 0.171437346 0.108097639 0.429719927 0.195901582 0.144830126 0.352671214 0.24296359 0.043676354 0.10699354 0.286170661 0.129789019 0.251069589 0.270985958 0.107369155 19158 1 52 14167 47.542999 57.070404 -501 Heptacosane C27H56 806 823 11.70% 593-49-7 replib 6114 Heptacosane C27H56 806 823 11.70% 593-49-7 w9n11 645267 Docosane C22H46 790 802 6.74% 629-97-0 replib 6154 met_328 500 6.02E+06 969709 500 500 500 500 500 96003 500 500 500 500 500 500 500 500 500 8.965784285 22.52133206 19.88719235 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 16.55079187 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met328 9.246753247 0.160169008 -1.01630962 0.903844378 -0.207330275 -0.909665007 -0.920334869 -0.949746451 8.965784285 17.12476956 11.49412015 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 11.10324851 0.807491994 0.197886007 0 1 0 1 C27H56 1.200395541 black 0.576588258 0.510307654 0.549851656 0.523738312 0.492894631 0.638228486 0.648039382 0.592034892 -0.894633495 0.578814348 0.485887981 0.459473001 0.63863084 0.605930241 0.556591499 0.650658846 0.612847274 0.551770798 30329 0.386759 167 14167 47.542999 57.070404 -389 Tetratetracontane C44H90 859 861 11.00% 7098-22-8 replib 6126 Tetratetracontane C44H90 859 861 11.00% 7098-22-8 w9n11 802777 " Tetracosane, 11-decyl-" C34H70 856 856 9.68% 55429-84-0 mainlib 24363 met_682 500 6.02E+06 969709 500 500 500 500 500 96003 500 500 500 500 500 500 500 500 500 8.965784285 22.52133206 19.88719235 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 16.55079187 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met682 9.246753247 0.160169008 -1.01630962 0.903844378 -0.207330275 -0.909665007 -0.920334869 -0.949746451 8.965784285 17.12476956 11.49412015 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 11.10324851 0.807491994 0.197886007 0 1 0 1 C44H90 1.200395541 black 1.218932243 -1.255579027 -1.266897303 -1.031289174 -0.195455011 -0.996562187 -0.553331532 -0.178409688 0.079145094 -0.952450498 0.038381438 0.288092896 -0.226533809 -0.902007961 -0.914764625 -0.937350513 0.14867298 -0.967098111 30484 0.999935 169 14167 47.542999 57.070404 -246 Tetratetracontane C44H90 869 869 11.90% 7098-22-8 replib 6126 Tetratetracontane C44H90 869 869 11.90% 7098-22-8 w9n11 802777 Hentriacontane C31H64 856 861 7.70% 630-04-6 replib 6374 met_693 500 6.02E+06 969709 500 500 500 500 500 96003 500 500 500 500 500 500 500 500 500 8.965784285 22.52133206 19.88719235 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 16.55079187 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met693 9.246753247 0.160169008 -1.01630962 0.903844378 -0.207330275 -0.909665007 -0.920334869 -0.949746451 8.965784285 17.12476956 11.49412015 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 11.10324851 0.807491994 0.197886007 0 1 0 1 C44H90 1.200395541 black -1.418631617 -1.255579027 -0.683469634 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 39497 1 14 1990 6.688 95.049248 102 2-Amino-4-methyl-2-pentennitrile C6H10N2 961 986 38.40% w9n11 16149 " Ethanone, 1-(2-furanyl)- (CAS)" C6H6O2 958 982 34.00% 1192-62-7 w9n11 16034 2-Isopropylfuran C7H10O 929 969 9.62% w9n11 16255 met_874 50830 43783 48723 4944 4223 5508 3107 3151 3305 62695 85994 74386 103277 62660 64570 60672 80314 84719 15.63339261 15.41808319 15.57231535 12.27146303 12.04405253 12.42731284 11.60130653 11.62159404 11.69043456 15.93606277 16.39194838 16.1827435 16.65615947 15.93525715 15.97857641 15.88874325 16.29336387 16.37039794 met874 17.71428571 0.006987322 -0.101878542 0.487162623 -0.158822945 1.145780557 1.123019709 1.044150218 12.24760947 15.54126372 11.63777837 16.17025155 16.18999768 16.18416835 0 1 0 0 0 1 15.14469193 0.808706412 0.048467697 0 1 1 2 C6H10N2 14.21190909 red -0.280156188 -0.236861193 -0.020268136 0.645752249 0.599329684 0.660838953 0.316576234 0.388354289 0.335737937 0.587619175 0.714617162 1.278916778 0.474682387 0.399996802 0.39588 0.678999542 0.672300022 0.662305019 25728 1 58 13079 43.893002 73.037827 -903 " 1-(2,6-Diisopropylphenylimino)-3-trimethylsilylprop-2-yne" C18H27NSi 526 796 71.10% w9n11 424696 " (Z)-1-trimethylsilyloxy-1,6-heptadiene" C10H20OSi 470 905 13.60% 124471-62-1 w9n11 141111 " 1,3-bis[(Trimethylsilyl)oxy]-1,3-cyclooctadiene" C14H28O2Si2 441 770 3.84% w9n11 420313 met_507 500 42737 40219 500 11139 500 6481 500 500 14632 9902 10775 8286 11886 12777 16797 16641 21379 8.965784285 15.38319802 15.29558959 8.965784285 13.4433321 8.965784285 12.66200072 8.965784285 8.965784285 13.83683936 13.27350423 13.39540025 13.0164601 13.53697567 13.64126152 14.03591597 14.02245451 14.38390675 met507 13.004329 0.042967253 -0.598344957 -0.156797349 -0.556669165 0.35214519 0.3668891 0.481577637 10.45830022 13.2148573 10.19785643 13.50191461 13.39823243 14.14742574 0 1 0 0 0 1 12.8920573 0.811220426 0.086093351 0 1 1 2 C18H27NSi 1.663997076 red -1.418631617 -1.255579027 -0.534610633 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 458 1 8 1378 4.634 74.036263 -259 " Heptanoic acid, methyl ester (CAS)" C8H16O2 815 980 48.70% 106-73-0 w9n11 57036 " Butanoic acid, methyl ester (CAS)" C5H10O2 798 877 26.60% 623-42-7 w9n11 12066 " Butanoic acid, methyl ester" C5H10O2 794 873 26.60% 623-42-7 replib 10350 met_11 500 500 500 500 500 642 500 500 500 4383 4365 12759 23233 12854 12357 2572 2705 2497 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.326429487 8.965784285 8.965784285 8.965784285 12.09770296 12.09176594 13.63922764 14.50388784 13.64992976 13.59304091 11.32867493 11.40141288 11.28598011 met11 18.42424242 0.005255004 -0.982968296 -1.313702649 -0.907767027 0.498402528 0.115788311 -0.294207498 9.085999352 8.965784285 8.965784285 12.60956551 13.9156195 11.3386893 1 1 0 0 0 2 11.15908858 0.814224145 0.048467697 0 1 1 2 C8H16O2 15.97675076 red -2.90073652 -2.654256307 -2.75107885 -2.529824692 -2.531858727 -2.483198172 -2.483985153 -2.401094865 -2.378466802 -2.504651651 -2.386894084 -2.499946403 -2.445209511 -2.466132833 -2.47235148 -2.427085256 -2.419241859 -2.4334622 23381 0.954239 114 11894 39.917 221.085281 -907 " 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole" C19H25N3 597 851 46.60% w9n11 452031 " Methyl 9,10-epoxy-octadec-12-enoate" C19H34O3 550 654 9.76% w9n11 492554 4-[(N-Ethyl-N-phenylamino)methyl]thiocoumarin C18H17NOS 544 680 7.67% w9n11 451550 met_450 15948 14541 23017 500 9629 500 8407 5627 5975 9197 6171 500 5852 8043 4476 6629 6363 6833 13.96108789 13.82783887 14.49041219 8.965784285 13.23317026 8.965784285 13.03737536 12.45815025 12.544723 13.16694763 12.59128858 8.965784285 12.51471405 12.973518 12.12799432 12.69457554 12.63549141 12.73830341 met450 3.948051948 0.683706423 -0.617962888 0.091102736 0.134276558 0.107288219 -0.185704733 0.078927929 10.38824628 14.09311298 12.68008287 11.5746735 12.53874213 12.68945679 0 0 0 0 0 0 12.71521365 0.816993451 0.699186568 0 1 0 1 C19H25N3 5.538624671 black 1.328270879 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 38 1 19 633 2.135 68.99453 -1302 " 9-methyl-12-oxatricyclo[7.2.1.0(2,7)]dodeca-2,7-10-triene" C12H14O 630 836 33.40% 98229-85-7 w9n11 118307 perfluoro-1H-heptane C7HF15 612 748 17.20% 375-83-7 w9n11 625326 bis(5-nitro-4-phenylpentyl)mercury C22H28HgN2O4 604 874 12.80% w9n11 796909 met_2 27657 500 21510 500 500 500 500 500 9784 10701 500 2247 2659 500 1067 10611 500 500 14.75535705 8.965784285 14.3927199 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.25620869 13.385458 8.965784285 11.13378441 11.37666806 8.965784285 10.05934446 13.373273 8.965784285 8.965784285 met2 12.12121212 0.0593187 -1.01630962 -0.278217096 -0.511568223 -0.578643117 -0.29256344 -0.541770326 8.965784285 12.70462041 10.39592575 11.16167557 10.13393227 10.43494719 0 0 0 0 0 0 10.96622024 0.817582001 0.109356242 0 1 0 1 C12H14O 32.31593911 black 2.337415768 2.338957265 2.453600855 2.341588594 2.798488034 2.468019431 2.492938628 2.539795586 2.87249882 2.509338658 2.897932902 -0.91438692 2.939844383 2.996112475 2.459791622 2.847678052 2.817630395 2.784897147 11330 1 125 12431 41.718998 220.090622 -161 " 4-Bromo-5-ethylthieno[3,2-d]isothiazole" C7H6BrNS2 833 837 59.40% w9n11 313863 " 9,16,25,32-Tetramethyl-10,26-dioxo-2,18-dithia[3.1.3.1]metacyclophane" C34H32O2S2 815 841 30.60% 90133-68-9 w9n11 784208 " 3-[(2,6-Dichlorophenyl)imonomethyl]-3-hydroxycyclohex-2-en-1-one" C13H11Cl2NO2 783 809 8.18% w9n11 417461 met_185 6891 10730 7696 2318 500 500 3086 2667 2819 7072 3458 2597 4646 3026 4273 500 3080 3521 12.75049764 13.38936246 12.90989308 11.17866485 8.965784285 8.965784285 11.59152235 11.38100211 11.46096776 12.78790256 11.75572215 11.3426303 12.18177344 11.56319627 12.0610336 8.965784285 11.58871464 11.78176951 met185 10.26839827 0.113794785 -0.810751819 -0.205687503 -0.203317653 -0.064878655 -0.070628777 -0.45023418 9.70341114 13.01658439 11.47783074 11.962085 11.93533444 10.77875614 0 0 0 0 0 0 11.83411814 0.819952194 0.162094017 0 1 0 1 C7H6BrNS2 5.275549092 black -0.001034686 0.084461878 0.014804676 0.274094035 0.350455793 0.463501092 0.511854288 0.519698997 0.642219663 0.457917543 0.45169454 0.561984662 0.536607971 0.556291455 0.532108366 0.298737575 0.281885165 0.29614147 10191 1 8 3636 12.21 70.075996 -380 Bicyclo[2.2.2]octan-1-ol (CAS) C8H14O 674 824 80.50% 20534-58-1 w9n11 31527 Bicyclo[2.2.2]octan-1-ol (CAS) C8H14O 622 798 80.50% 20534-58-1 w9n11 31528 " 2-Heptene-1,7-dial" C7H10O2 576 779 6.21% 129732-28-1 w9n11 30972 met_156 500 4995 500 500 500 500 4802 4985 9732 2525 500 5138 500 5218 5961 500 500 1770 8.965784285 12.28626896 8.965784285 8.965784285 8.965784285 8.965784285 12.22941969 12.28337779 13.2485206 11.30206767 8.965784285 12.32699117 8.965784285 12.34928123 12.54133866 8.965784285 8.965784285 10.78953364 met156 13.61038961 0.034304404 -1.01630962 -1.017585362 0.106268247 -0.247127708 -0.375550199 -0.782516986 8.965784285 10.07261251 12.58710603 10.86494771 11.28546806 9.573700738 0 0 0 0 0 0 10.87676701 0.824305998 0.074075645 0 1 1 2 C8H14O 5.739229812 red -0.186185512 -0.161487758 -1.266897303 -0.370007917 0.193776433 0.174149497 0.252605672 0.320404707 0.437541561 -0.952450498 0.302154733 0.395691327 0.336486987 0.309280117 0.298429701 0.062550989 0.008884363 0.113672911 13541 1 21 7247 24.326 341.017273 -1374 " 2,2-Diethyl-3-(hydroxymethyl)cyclopentanone" C10H18O2 452 639 51.30% w9n11 109546 " 4,4,4-Trichloro-1-butene" C4H5Cl3 416 663 12.70% w9n11 82217 " Trimethyl(2,4,4,4-tetrachlorobutyl)silane" C7H14Cl4Si 405 651 8.70% w9n11 367711 met_225 12186 500 500 500 500 500 500 1500 500 500 1319 20736 500 15516 500 500 22352 18774 13.57293703 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.55074679 8.965784285 8.965784285 10.36522885 14.33985 8.965784285 13.92146906 8.965784285 8.965784285 14.44811631 14.19644844 met225 7.826839827 0.251065991 -1.01630962 -0.888551651 -0.760364288 -0.437239536 -0.274048234 0.034234577 8.965784285 10.50150186 9.494105118 11.22362105 10.61767921 12.53678301 0 0 0 0 0 0 10.87473805 0.824459793 0.280862265 0 1 0 1 C10H18O2 14.01863327 black -0.654781628 -0.473579925 -0.518922989 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 32013 0.734185 40 2966 9.962 58.041504 -471 2-Heptanone (CAS) C7H14O 707 923 53.10% 110-43-0 w9n11 20366 2-Heptanone (CAS) C7H14O 693 871 53.10% 110-43-0 w9n11 20351 2-Heptanone (CAS) C7H14O 689 878 53.10% 110-43-0 w9n11 20359 met_759 177950 159172 173083 27883 20218 28598 81140 64143 61438 362497 493622 441000 171382 160515 173724 467373 534827 527854 17.44111241 17.28022705 17.40110451 14.76709817 14.30335267 14.80362664 16.30812568 15.96900421 15.90684363 18.46760953 18.91304717 18.75041913 17.38685607 17.2923486 17.40643755 18.83421487 19.02871277 19.00977942 met759 19.08225108 0.004026955 0.560531209 0.988947192 1.081946877 1.479734456 1.843696777 1.810456331 14.62469249 17.37414799 16.06132451 18.71035861 17.36188074 18.95756902 0 0 0 0 0 0 17.69305617 0.826578085 0.048467697 0 1 1 2 C7H14O 5.826290303 red -0.176164883 -0.088908369 -0.105788829 1.643287719 1.683310153 1.660929138 1.868695158 1.876769029 1.816887272 2.0160066 2.162555973 2.360277602 1.572184864 1.635766601 1.674842492 2.187434915 2.186101666 2.147408772 36113 1 95 13552 45.48 57.070263 -501 Heptadecane (CAS) C17H36 807 909 13.30% 629-78-7 w9n11 297252 Nonadecane (CAS) C19H40 788 868 6.45% 629-92-5 w9n11 377287 Dotriacontane (CAS) C32H66 786 877 5.95% 544-85-4 w9n11 734910 met_826 424566 998798 632521 122936 500 500 500 500 153752 500 56360 500 73122 500 500 61286 88275 111856 18.69562932 19.92983341 19.27075385 16.90754792 8.965784285 8.965784285 8.965784285 8.965784285 17.23024565 8.965784285 15.78238399 8.965784285 16.15801791 8.965784285 8.965784285 15.90326993 16.4297173 16.77128312 met826 10.06060606 0.12212286 -0.278587263 1.513680672 -0.144586185 -0.232355426 -0.288602761 1.094798186 11.61303883 19.29873886 11.72060474 11.23798419 11.36319549 16.36809011 0 0 1 1 0 2 13.99772268 0.829637727 0.170155758 0 1 0 1 C17H36 1.254843074 black -0.156779885 -1.255579027 -1.266897303 0.184263583 -1.021077498 -0.996562187 -0.929047357 -0.899620229 0.645148583 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30082 0.994938 216 14193 47.630001 70.077164 -700 " 1,1,2,3-tetrmethylcyclobutane" C8H16 632 857 72.00% 108965-10-2 w9n11 18698 " Cyclobutanone, 2,3,3-trimethyl-" C7H12O 577 858 14.00% 28290-01-9 w9n11 17958 " Cyclobutanone, 2,3,3-trimethyl-" C7H12O 577 858 14.00% 28290-01-9 mainlib 20336 met_662 500 782233 97003 500 500 500 500 500 500 500 500 2650 500 500 5711 500 500 5538 8.965784285 19.57723887 16.56574175 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.37177664 8.965784285 8.965784285 12.47952767 8.965784285 8.965784285 12.43514934 met662 6.770562771 0.342587675 -1.01630962 0.334531263 -0.907767027 -0.575553917 -0.689054253 -0.631621562 8.965784285 15.03625497 8.965784285 9.767781738 10.13703208 10.1222393 0 0 0 0 0 0 10.80581847 0.829718203 0.375116202 0 1 0 1 C8H16 1.471282018 black 2.21162162 1.92182637 -1.266897303 0.662937978 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 40770 0.990012 44 9197 30.867998 84.09256 -573 " 4-Carboxy-3-methoxy-2,4,5-trimethylcyclopent-2-enone" C10H14O4 633 986 40.40% 91366-63-1 w9n11 175842 " (Ss,S)-2.-(p-Touenesulfinylamino)-2-phenylpropionitrile" C16H16N2OS 620 965 26.10% w9n11 420965 " 5-(1,1-Dimethylethyl)-1-methyl-1H-pyrazol-3-ol" C8H14N2O 585 911 6.54% w9n11 74668 met_906 7021 500 1313 500 500 500 500 4408 5429 500 500 4360 4345 4457 4711 500 500 3571 12.77746081 8.965784285 10.3586512 8.965784285 8.965784285 8.965784285 8.965784285 12.10590851 12.40647077 8.965784285 8.965784285 12.09011242 12.08514046 12.12185725 12.20181762 8.965784285 8.965784285 11.80211242 met906 11.25541126 0.080796196 -1.01630962 -0.833316517 -0.298003201 -0.007334934 -0.620002852 -0.689668149 8.965784285 10.7006321 11.15938785 10.007227 12.13627177 9.911226996 0 0 0 0 0 0 10.78294914 0.831477935 0.135577518 0 1 0 1 C10H14O4 2.724263491 black 0.483448412 0.561383658 0.199592447 0.827569787 0.880262121 0.890079377 1.002162437 1.062628932 1.152327847 0.774102405 0.931573912 1.065925581 1.035126009 1.068959534 1.047864595 0.516552514 0.52677636 0.661073615 47919 1 19 5861 19.674999 266.998657 -200 Methyl 4-[4'-(N-phenylaminocarbonyl)benzoyl]-benzoate C22H17NO4 690 847 94.80% w9n11 606002 Didehydro-7-[methoxy*]-9-methoxyabietic acid - methyl ester C23H34O4 550 641 3.22% w9n11 634932 " 12?-Hydroxyandrost-4-ene-3,17-dione, TMS derivative" C22H34O3Si 525 560 0.98% 69688-28-4 mainlib 234876 met_1083 11524 5299 6298 500 500 5271 5338 5801 5824 11392 6147 500 7528 3839 500 5987 5186 5085 13.49235395 12.37150441 12.62067804 8.965784285 8.965784285 12.36386098 12.38208359 12.5020859 12.50779464 13.47573343 12.58566677 8.965784285 12.87805091 11.90651484 8.965784285 12.54761755 12.34040649 12.31203206 met1083 10.26839827 0.113794785 -0.702160498 -0.254711304 0.072707314 -0.260897775 -0.15692607 -0.000908922 10.09847652 12.8281788 12.46398804 11.67572816 11.25011668 12.4000187 0 0 0 0 0 0 12.12360608 0.832959802 0.162094017 0 1 0 1 C22H17NO4 13.5704534 black -0.165487397 -0.344423546 -0.254222969 -1.031289174 -1.021077498 -0.054114822 0.044479548 0.087016135 0.08662626 0.331352128 0.112256581 -0.91438692 0.193059655 -0.060988355 -0.914764625 0.057299197 -0.013434646 -0.046591318 26025 0.995077 55 13492 45.278999 149.024078 -184 " (3R*,4S*)-3-(2-Nitro-4-methoxyphenyl)-4-(4-hydroxyphenyl)hexane" C19H23NO4 901 939 6.91% 88932-47-2 w9n11 540139 (?-NO2)-1-Nitro-9-hydroxy-10-methyl-perhydro-naphthalene C11H19NO3 898 987 6.10% w9n11 217708 " Methyl 1,3-dihydro-2H-isobenzofuran-4-carboxylate" C10H10O3 898 937 6.10% w9n11 125616 met_529 2.05E+06 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 54325 91349 20.96719248 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 15.72932865 16.47910132 met529 7.203463203 0.302440369 -1.01630962 -0.206205034 -0.907767027 -0.909665007 -0.920334869 0.361409911 8.965784285 12.96625368 8.965784285 8.965784285 8.965784285 13.72473808 0 0 0 0 0 0 10.71766892 0.836542381 0.333515117 0 1 0 1 C19H23NO4 3.291240559 black -0.060518268 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29421 0.986659 243 12994 43.608002 209.10817 -387 " 7,8-Dimethyl-4-(morpholinomethylene)-3,4-dihydro[1]-benzoxepin-5(2H)-one" C17H21NO3 667 806 75.90% w9n11 430043 " Dibenz[a,j]anthracene, 7,14-dihydro- (CAS)" C22H16 577 671 6.48% 20244-32-0 w9n11 411150 " 4-Allyl-1-hydroxy-2-methoxyanthracene-9,10-dione" C18H14O4 559 674 3.34% w9n11 449039 met_633 13614 500 7776 500 500 500 500 1889 500 500 500 500 500 4159 3911 2766 6634 4328 13.73280339 8.965784285 12.9248125 8.965784285 8.965784285 8.965784285 8.965784285 10.88340699 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.02202097 11.93332182 11.43358544 12.6956633 12.07948478 met633 11.51515152 0.073701498 -1.01630962 -0.508151765 -0.729426631 -0.336139888 -0.920334869 -0.092669814 8.965784285 11.87446673 9.604991852 8.965784285 10.97370903 12.06957784 0 0 0 0 0 0 10.69770595 0.838103452 0.126612398 0 1 0 1 C17H21NO3 4.795178876 black 0.867735185 0.46993368 0.483239849 -1.031289174 -1.021077498 -0.542568363 -0.929047357 0.522954046 0.186910592 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.181599991 -0.944790729 -0.967098111 21025 0.887568 173 12558 42.145 58.066631 -871 " 3-Cyano-5,6,7-trimethoxy-1-methylcarbazole" C17H16N2O3 572 723 50.70% w9n11 454146 " 3,6-Di(p-methoxyphenyl)-1,2-dithiine" C18H16O2S2 563 676 36.80% w9n11 536945 " 7- and 10-Hydroxyxantho[2,3-b]-5,6,7,8-tetrahydro-1,4-naphthoquinone" C17H12O5 517 543 7.77% 82891-61-0 w9n11 453952 met_382 398107 109344 24064 500 500 500 500 500 500 500 500 500 500 500 500 3218 500 500 18.60279671 16.73851453 14.55458885 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.65194861 8.965784285 8.965784285 met382 13.09090909 0.041614805 -1.01630962 0.784940766 -0.907767027 -0.909665007 -0.920334869 -0.70110352 8.965784285 16.6319667 8.965784285 8.965784285 8.965784285 9.861172393 0 0 0 0 0 0 10.67809839 0.839642412 0.084794076 0 1 1 2 C17H16N2O3 1.377782204 red -0.827607885 -1.255579027 -1.266897303 -1.031289174 -0.654455361 -0.789932313 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.701740964 -0.902007961 -0.914764625 -0.771188737 -0.944790729 -0.967098111 7636 1 59 8742 29.341999 384.954132 -496 " DIETHYL 2-(3,5-DICHLORO-2-METHOXYPHENYL)PYRROLE-3,4-DICARBOXYLATE" C17H17Cl2NO5 758 787 25.40% 69640-17-1 w9n11 652441 " 2-tert-Butyl-4,4-bis(difluoroisopropylsilyl)-3,3,5-trimethyl-1,2-diaza-3-sila-5-cyclopente" C15H32F4N2Si3 745 770 16.40% w9n11 675607 " (2S,3S)-2,3-Isopropylidenedioxy-4-tosyloxybutan-1-yl tetrahydropyran ether" C19H28O7S 744 789 15.80% w9n11 675852 met_108 38150 12452 17890 778 504 500 1286 1235 1397 1555 1387 1034 1851 560 625 500 1090 980 15.21939544 13.60408986 14.12686577 9.603626345 8.977279923 8.965784285 10.32867493 10.27029533 10.44811631 10.60269887 10.43775207 10.01402047 10.85408918 9.129283017 9.28771238 8.965784285 10.09011242 9.936637939 met108 15.93073593 0.014130604 -0.955986432 0.153690098 -0.520101824 -0.685641396 -0.527834312 -0.757289831 9.182230184 14.31678369 10.34902885 10.35149047 9.757028192 9.664178214 0 0 0 0 0 0 10.88770188 0.843357972 0.048467697 0 1 1 2 C17H17Cl2NO5 13.11956053 red 0.312630079 -0.014661573 0.163101789 -0.853538852 -1.017858256 -0.996562187 -0.540670757 -0.535658619 -0.483976097 -0.486486211 -0.484920929 -0.612095796 -0.378744077 -0.855248955 -0.822931157 -0.937350513 -0.634489372 -0.700029608 30225 1 85 8742 29.341999 384.954132 -299 " DIETHYL 2-(3,5-DICHLORO-2-METHOXYPHENYL)PYRROLE-3,4-DICARBOXYLATE" C17H17Cl2NO5 769 809 63.60% 69640-17-1 w9n11 652441 " (2S,3S)-2,3-Isopropylidenedioxy-4-tosyloxybutan-1-yl tetrahydropyran ether" C19H28O7S 700 774 9.45% w9n11 675852 " 5,6-O-Carbonyl-1,2-O-isopropylidene-3-t-O-tosyl-?,D-glucofuramose" C17H20O9S 693 767 7.23% w9n11 675688 met_672 38150 12452 17890 778 504 500 1286 1235 1397 1555 1387 1034 1851 560 625 500 1090 980 15.21939544 13.60408986 14.12686577 9.603626345 8.977279923 8.965784285 10.32867493 10.27029533 10.44811631 10.60269887 10.43775207 10.01402047 10.85408918 9.129283017 9.28771238 8.965784285 10.09011242 9.936637939 met672 15.93073593 0.014130604 -0.955986432 0.153690098 -0.520101824 -0.685641396 -0.527834312 -0.757289831 9.182230184 14.31678369 10.34902885 10.35149047 9.757028192 9.664178214 0 0 0 0 0 0 10.88770188 0.843357972 0.048467697 0 1 1 2 C17H17Cl2NO5 13.11956053 red 0.69265811 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 8788 1 25 11547 38.752998 91.054253 -448 " 1,1,3,3,5,5,7,7,9,9,11,11-dodecamethylhexasiloxane" C12H38O5Si6 578 578 56.00% 995-82-4 w9n11 714321 " (cis/trans)-1-Bromomethyl-2-[3-bromo-2-(chlorofluoromethyl)-2,3,3-trifluoropropyl)cyclohexane" C11H14Br2ClF5 567 567 38.40% w9n11 718694 " 3,5-Diphenyl-2-(3',4'-dimethoxyphenyl)-pyrrole" C24H21NO2 463 463 2.66% w9n11 598123 met_136 11811 10214 9184 500 500 500 500 500 500 7577 500 500 6206 500 500 9838 500 500 13.5278435 13.31826034 13.16490693 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.88741103 8.965784285 8.965784285 12.59944798 8.965784285 8.965784285 13.26414934 8.965784285 8.965784285 met136 10.32034632 0.111793734 -1.01630962 -0.116741813 -0.907767027 -0.567474338 -0.548224634 -0.551871282 8.965784285 13.33700359 8.965784285 10.2729932 10.17700552 10.39857264 0 0 0 0 0 0 10.63027185 0.843420038 0.161149479 0 1 0 1 C12H38O5Si6 2.349605391 black 0.467772525 0.297715986 0.272081234 0.088452867 -0.036804754 -0.996562187 0.127342821 0.204439867 0.171672608 -0.06063718 0.253562485 -0.91438692 -0.912222436 0.103825727 0.187182822 -0.937350513 0.031667147 0.085770509 13429 1 23 3828 12.854 83.085327 -639 " (4E)-1,4-Hexadien-3-ol" C6H10O 723 831 34.90% 1070-14-0 w9n11 9291 " (E)-3-methyl-2,4-pentadien-1-ol" C6H10O 720 847 30.90% 1572-08-3 w9n11 9382 " 2-Pentene, 3,4-dimethyl-, (Z)- (CAS)" C7H14 687 782 8.08% 4914-91-4 w9n11 9623 met_219 65588 26012 12573 16420 500 10655 16912 26855 25987 11931 14785 17214 17967 23065 33973 11206 23529 23034 16.00114426 14.66688971 13.61804131 14.00316651 8.965784285 13.37924297 14.04575966 14.7129031 14.66550247 13.54242735 13.85184662 14.07129475 14.13306192 14.49341767 15.052101 13.45198378 14.52215239 14.49147735 met219 11.67099567 0.069724051 -0.140359346 0.273615807 0.635598343 0.68262824 0.457523164 0.483360339 12.11606459 14.76202509 14.47472175 13.82185624 14.55952686 14.1552045 0 0 0 0 0 0 14.35466689 0.844050557 0.12249736 0 1 0 1 C6H10O 6.463772133 black -0.326477578 -0.352966727 -1.266897303 -0.28523016 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.259470711 -0.914764625 -0.937350513 -0.944790729 -0.230769556 42659 1 114 9673 32.465 161.096344 -229 " 2,6-DI-T-BUTYL-4-METHYLENE-2,5-CYCLOHEXADIENE-1-ONE" C15H22O 833 849 61.60% 2607-52-5 w9n11 232080 " 2,6-Di-tert-butyl-4-bromomethyl-phenol" C15H23BrO 793 906 14.30% w9n11 458948 " 8-Amino-4,7-dimethoxy-6-methylisoquinoline" C12H14N2O2 756 878 3.47% w9n11 230748 met_943 96927 108978 88952 8956 11083 14515 69324 73982 85641 29809 43256 35572 104467 69300 71814 36194 35079 61581 16.56461098 16.73367739 16.44073942 13.12863881 13.43606083 13.82525695 16.08106728 16.17488668 16.38601402 14.86346036 15.40061264 15.11845447 16.67268776 16.08056773 16.1319775 15.14346294 15.09832 15.91019767 met943 18.11255411 0.005956988 0.236923965 0.770625115 1.123775122 1.175775963 0.827064601 0.823026251 13.46331886 16.57967593 16.21398933 15.12750916 16.29507766 15.38399354 0 0 0 0 0 0 15.92004912 0.845683249 0.048467697 0 1 1 2 C15H22O 4.962154443 red 1.054423404 1.111470186 1.205481067 0.69751579 0.81652955 0.632223647 0.722471349 0.785374612 0.680569195 1.262416716 0.847227674 0.614467736 0.805233296 0.766516632 0.798763221 0.891914052 0.715740774 0.686962985 28361 0.854074 44 13352 44.809002 124.124252 -1618 (trans)-11-Ethoxy-(deethyl)-eburnamonine C18H20N2O2 468 889 30.30% w9n11 454740 " (3aRS,4SR,12aSR)-4-(2-Thienyl)-2,3,3a,4,5,6,6a,7-octahydro-1H-cyclopenta[d]xanthene-6,7-dione" C20H18O3S 468 748 30.30% w9n11 560720 " 2,4-Diphenyl-3-(2-pyridyl)pyrrole" C21H16N2 444 872 10.10% w9n11 455691 met_597 153144 43702 39850 500 500 1555 500 17134 7485 500 500 500 500 500 500 8165 500 500 17.22452932 15.41541168 15.2822921 8.965784285 8.965784285 10.60269887 8.965784285 14.06457437 12.8697866 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.99523717 8.965784285 8.965784285 met597 10.63203463 0.100436637 -0.864978345 0.606969571 -0.073060906 -0.909665007 -0.920334869 -0.57676295 9.511422478 15.9740777 11.96671509 8.965784285 8.965784285 10.30893525 0 0 1 1 0 2 11.23625932 0.846493678 0.149346111 0 1 0 1 C18H20N2O2 2.770074013 black 2.242826953 1.837235482 1.908775326 1.296991749 1.229876681 1.195534642 1.200278605 1.982120963 1.634487496 1.53898601 1.139674537 0.417220819 1.284105165 1.24043598 1.117261404 1.618481736 1.584088373 1.481129005 29412 0.956519 117 13352 44.809002 124.124252 -897 5-(p-Toluenesulfonyloxymethyl)indolizidine C16H23NO3S 702 974 26.10% w9n11 488816 " 2,2-Diphenyl-2,3,7,8-tetrahydrofuro[3,2-c]oxepin-4(6H)-one" C20H18O3 685 974 14.30% w9n11 482342 " 2-Methyl-2-(4-chlorophenyl)-2,3,7,8-tetrahydrofuro[3,2-c]oxepin-4(6H)-one" C15H15ClO3 674 962 9.78% w9n11 403396 met_631 153144 43702 39850 500 500 1555 500 17134 7485 500 500 500 500 500 500 8165 500 500 17.22452932 15.41541168 15.2822921 8.965784285 8.965784285 10.60269887 8.965784285 14.06457437 12.8697866 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.99523717 8.965784285 8.965784285 met631 10.63203463 0.100436637 -0.864978345 0.606969571 -0.073060906 -0.909665007 -0.920334869 -0.57676295 9.511422478 15.9740777 11.96671509 8.965784285 8.965784285 10.30893525 0 0 1 1 0 2 11.23625932 0.846493678 0.149346111 0 1 0 1 C16H23NO3S 2.770074013 black -1.418631617 -0.543585052 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30093 0.854038 54 13352 44.809002 124.124252 -1774 " (5R*,6S*)-2,8-dioxo-6-methoxy-1,7-dioxaspiro[4.4]nonane" C8H8O5 452 973 28.10% 119183-50-5 w9n11 139716 " 2,2,6,6-tetramethyl-4-(phenoxycarbonyl)piperidine" C16H23NO2 438 822 17.60% 26275-88-7 w9n11 355510 6-Hydroxy-2-oxocyclohexylidene acetate C9H12O4 428 867 12.40% w9n11 140329 met_664 153144 43702 39850 500 500 1555 500 17134 7485 500 500 500 500 500 500 8165 500 500 17.22452932 15.41541168 15.2822921 8.965784285 8.965784285 10.60269887 8.965784285 14.06457437 12.8697866 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.99523717 8.965784285 8.965784285 met664 10.63203463 0.100436637 -0.864978345 0.606969571 -0.073060906 -0.909665007 -0.920334869 -0.57676295 9.511422478 15.9740777 11.96671509 8.965784285 8.965784285 10.30893525 0 0 1 1 0 2 11.23625932 0.846493678 0.149346111 0 1 0 1 C8H8O5 2.770074013 black -1.418631617 1.583375629 0.838849778 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.22054507 -0.912222436 -0.902007961 0.087568647 -0.937350513 -0.944790729 -0.012723445 13398 1 37 9666 32.442001 105.039124 -1132 3-Methyl-5-phenyl-2-hexenal C13H16O 434 802 36.40% w9n11 151568 Methyl 3-deuterio-2(E)-methyl-4-oxo-4-phenyl-2-butenoate C12H11DO3 430 757 30.80% w9n11 191869 2-(3-Oxopropyl)-2-cyclohexen-1-one C9H12O2 390 790 7.13% w9n11 70643 met_213 11179 6582 4128 3054 500 4317 7336 7425 9106 5353 7240 6278 3113 8290 8362 8576 11053 11956 13.44850352 12.68431031 12.01122726 11.57648435 8.965784285 12.07581338 12.84077792 12.85817531 13.15260174 12.38613194 12.82177398 12.61608931 11.60408986 13.01715639 13.02963233 13.06608919 13.43215038 13.54544718 met213 15.23809524 0.018483547 -0.486278387 -0.287149714 0.208939214 0.111426636 0.112459152 0.260617725 10.872694 12.71468036 12.95051833 12.60799841 12.55029286 13.34789558 0 0 0 0 0 0 12.83427711 0.847160608 0.051985432 0 1 1 2 C13H16O 3.237751087 red -0.382866589 -1.255579027 -0.404542907 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.624244009 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 19617 1 13 12234 41.057999 129.087708 -464 1-methyltriquinacen C11H12 682 885 67.00% 97819-97-1 w9n11 58209 " 2-Methyl-3-(2-Iodobenzyl)hexa-1,5-diene" C14H17I 609 776 9.12% w9n11 495844 (1-p-Tolymethylene)cyclopropane C11H12 603 791 7.17% w9n11 58177 met_335 43669 47939 35558 500 500 500 500 500 500 500 500 500 500 500 15259 500 500 500 15.41432187 15.54891219 15.11788656 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.8973728 8.965784285 8.965784285 8.965784285 met335 15.37662338 0.017521244 -1.01630962 0.436643763 -0.907767027 -0.440735369 -0.920334869 -0.949746451 8.965784285 15.36037354 8.965784285 8.965784285 10.60964712 8.965784285 0 0 0 0 0 0 10.5734747 0.847950606 0.050379385 0 1 1 2 C11H12 3.144033103 red 0.806355373 0.56819445 0.835448024 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 14825 1 20 4801 16.118999 101.059326 -278 " Pentanoic acid, 2,2,4,4-tetramethyl-, methyl ester" C10H20O2 705 705 82.30% 35201-72-0 mainlib 23729 " Pentanoic acid, 2,2,4,4-tetramethyl-, methyl ester" C10H20O2 705 705 82.30% 35201-72-0 w9n11 113679 " Pentanoic acid, 2,2,4,4-tetramethyl-, methyl ester (CAS)" C10H20O2 705 705 82.30% 35201-72-0 w9n11 113681 met_247 500 500 500 500 500 500 56454 47992 93929 500 500 500 1586 500 1196 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 15.78478819 15.55050632 16.51928303 8.965784285 8.965784285 8.965784285 10.63117706 8.965784285 10.22400167 8.965784285 8.965784285 8.965784285 met247 18.52813853 0.005039389 -1.01630962 -1.313702649 1.049870886 -0.633191011 -0.920334869 -0.949746451 8.965784285 8.965784285 15.95152584 8.965784285 9.940321005 8.965784285 0 0 0 0 0 0 10.55783994 0.849206309 0.048467697 0 1 1 2 C10H20O2 6.269578278 red -1.418631617 -1.255579027 0.271996164 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 628 1 53 10623 35.653 69.069603 -1421 9-Octadecenoic acid (Z)- (CAS) C18H34O2 597 760 10.80% 112-80-1 w9n11 416379 " Bromoacetic acid, tridecyl ester" C15H29BrO2 581 692 6.20% mainlib 5939 " Bromoacetic acid, tridecyl ester" C15H29BrO2 581 692 6.20% w9n11 516963 met_16 19751 19074 17915 500 500 500 500 500 500 500 500 500 500 500 500 8604 7971 500 14.26963808 14.2193198 14.12888042 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.07079181 12.96054501 8.965784285 met16 11.77489177 0.067183277 -1.01630962 0.121097503 -0.907767027 -0.909665007 -0.920334869 -0.202266944 8.965784285 14.2059461 8.965784285 8.965784285 8.965784285 11.66570704 0 0 0 0 0 0 10.5538012 0.849531284 0.120088408 0 1 0 1 C18H34O2 1.937273245 black -0.059427196 -0.088307689 -0.084849829 -0.363846228 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 16133 1 29 7805 26.198 109.100098 -1647 Trimethyl - cyclohexenyl - trimethyl - cyclohexane C18H32 537 646 14.50% w9n11 319581 " Cyclopropanol, 1-(3,7-dimethyl-1-octenyl)-" C13H24O 530 616 11.10% 65147-72-0 w9n11 172679 " Cyclopropanol, 1-(3,7-dimethyl-1-octenyl)-" C13H24O 529 616 11.10% 65147-72-0 mainlib 52171 met_266 9985 6802 500 500 500 500 500 500 6187 1526 5272 500 4511 5653 500 662 500 500 13.28554671 12.73174329 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.59502432 10.57553925 12.36413466 8.965784285 12.13923157 12.46480098 8.965784285 9.370687407 8.965784285 8.965784285 met266 9.887445887 0.129472643 -1.01630962 -0.579227999 -0.572625226 -0.277252711 -0.452646547 -0.912266875 8.965784285 11.66102476 10.17553096 10.63515273 11.18993895 9.100751992 0 0 0 0 0 0 10.55247988 0.849637658 0.1778813 0 1 0 1 C18H32 4.164443774 black -0.369995871 -0.232367338 -0.198670275 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 19263 1 108 12560 42.152 98.092926 -817 " 4,5,9,10-Tetrahydrocycloocta[1,2-c:5,6-c']dithiophene" C12H12S2 474 630 64.70% 56146-99-7 w9n11 236107 " Hemiketal fo 9,10-Dihydroxy derivative of 9,10-dimethylanthracene" C16H14O2 432 642 14.50% 14923-28-5 w9n11 290821 Ethyl E-6-oxocyclodec-1-enylacetate C14H22O3 364 524 2.20% w9n11 289728 met_329 27658 26793 33760 1961 500 500 500 4801 500 2758 2725 1864 500 500 1462 500 2197 5363 14.75540922 14.70956851 15.04302728 10.93737382 8.965784285 8.965784285 8.965784285 12.22911922 8.965784285 11.42940674 11.41204051 10.86418614 8.965784285 8.965784285 10.5137276 8.965784285 11.10131915 12.38882454 met329 11.30735931 0.079329106 -0.833165705 0.294073265 -0.604274352 -0.762475821 -0.277374211 -0.43940849 9.622980797 14.83600167 10.0535626 11.23521113 9.481765388 10.81864266 0 0 0 1 0 1 11.28503669 0.852720382 0.134154058 0 1 0 1 C12H12S2 2.327123885 black 1.041375895 2.140162769 2.180138298 1.515404106 1.540411909 1.409951139 1.358432265 2.115787149 1.861062949 0.665902393 1.346349758 1.657376596 1.478821453 1.380882194 1.320366065 1.698354057 1.65139557 1.573348385 16539 1 150 11664 39.145 135.08078 -1449 Diethyl 1-(phenylsulfonyl)cyclobutyl - phosphonate C14H21O5PS 561 952 30.80% w9n11 545970 3-(Chloromethyl)-4-hydroxy-4-(4'-ethylphenyl)-2-butanone C13H17ClO2 559 976 28.40% w9n11 294916 " (1RS,2SR)-1-Dimethyl(phenyl)silyl-1,2-epoxybutane" C12H18OSi 534 957 8.67% w9n11 198166 met_281 131328 56372 96181 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 17.00281502 15.78269113 16.55346431 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met281 16.19047619 0.01276731 -1.01630962 0.736665949 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 16.44632348 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.46189212 0.856994526 0.048467697 0 1 1 2 C14H21O5PS 3.450779921 red 0.147940828 -0.339358197 0.177755613 0.792164594 0.801988569 0.99462263 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 19479 1 49 11664 39.145 135.08078 -871 2-(4-Methylphenyl)-2-butanol C11H16O 576 835 74.10% w9n11 95795 (R)-(-)-1-Hydroxy-1-(4-methoxyphenyl)propan-2-one C10H12O3 526 923 15.10% 120390-77-4 w9n11 130696 Diethyl 2-Cyano-3-methyl-1-phenylbutylmalonitrile C19H25NO4 501 690 4.60% w9n11 544956 met_333 131328 56372 96181 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 17.00281502 15.78269113 16.55346431 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met333 16.19047619 0.01276731 -1.01630962 0.736665949 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 16.44632348 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.46189212 0.856994526 0.048467697 0 1 1 2 C11H16O 3.450779921 red 0.196898884 0.233537139 0.215446698 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.178946733 -0.204374795 0.016634485 -0.09407762 -0.91438692 -0.912222436 -0.902007961 0.278982347 0.093549897 -0.944790729 -0.967098111 436 1 60 9561 32.089001 60.020813 -241 (Z)-3-Phenylpent-2-en-4-yn-1-ol C11H10O 715 865 79.90% w9n11 84514 Decanoic acid (CAS) C10H20O2 603 609 4.98% 334-48-5 w9n11 113556 Decanoic acid (CAS) C10H20O2 592 631 4.98% 334-48-5 w9n11 113553 met_9 52991 25506 20054 500 500 500 500 500 500 2985 500 500 500 500 500 500 500 1999 15.69345973 14.63854904 14.29160241 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.54351522 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.96506276 met9 13.83549784 0.031528708 -1.01630962 0.304903744 -0.907767027 -0.909665007 -0.675742478 -0.76642177 8.965784285 14.87453706 8.965784285 9.825027928 8.965784285 9.632210442 0 0 0 0 0 0 10.4526688 0.857750729 0.070906886 0 1 1 2 C11H10O 1.870448164 red 1.935680265 1.949549237 2.116356573 2.442830633 2.126797464 2.259434164 2.203962345 2.118116564 2.188564021 1.427521681 1.686228479 0.640197636 2.122044206 2.175579953 2.314937714 0.393012924 0.573840576 0.789901716 17071 0.978147 261 12828 43.051003 73.034401 -1132 " Methyl 6-O-diphenylphosphinoyl-2,3-O-isopropylidene-?-D-manofuranoside" C22H27O7P 458 805 29.20% w9n11 719126 " 1-Butanol, 4-(hexyloxy)-" C10H22O2 411 665 6.11% 4541-13-3 mainlib 7314 " 1-Butanol, 4-(hexyloxy)-" C10H22O2 411 665 6.11% 4541-13-3 w9n11 117726 met_297 68605 52965 45614 21817 500 500 500 500 500 500 11253 11039 500 12668 8838 16831 16633 21680 16.0660261 15.6927517 15.47718907 14.41316511 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.45802205 13.43032187 8.965784285 13.62890115 13.10950422 14.03883328 14.02176078 14.40407714 met297 15.13419913 0.019238239 -0.51029423 0.542795306 -0.907767027 -0.071116408 -0.074852063 0.483633387 10.78157789 15.74532229 8.965784285 11.95137607 11.90139655 14.1548904 0 1 0 0 0 1 12.54375392 0.85951765 0.052529598 0 1 1 2 C22H27O7P 1.69646224 red 0.41181407 0.462253461 0.431170608 0.400858697 0.40984316 0.251015506 -0.177089658 0.142175847 0.137284315 0.263454011 0.228576836 -0.027462552 0.139128851 0.240971057 0.28146412 -0.937350513 0.208045456 0.321044383 21187 1 85 12828 43.051003 73.034401 512 " [Bis(trimethylsilyl)amino]fluoro[(fluorodimethylsilyl)(2,4,6-trimethylphenyl)amino]borane" C17H35BF2N2Si3 836 848 97.30% 77382-24-2 w9n11 675703 " 7-Chloro-3,3-dimethyl-2,3-dihydrooxazolo[2,3-a]isoindol-5(9bH)-one" C12H12ClNO2 406 657 0.97% w9n11 285922 " 2-(3'-bromo-1'-methylpropyl)-1,3-dioxolane" C7H13BrO2 370 677 0.24% 77878-22-9 w9n11 201964 met_389 68605 52965 45614 21817 500 500 500 500 500 500 11253 11039 500 12668 8838 16831 16633 21680 16.0660261 15.6927517 15.47718907 14.41316511 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.45802205 13.43032187 8.965784285 13.62890115 13.10950422 14.03883328 14.02176078 14.40407714 met389 15.13419913 0.019238239 -0.51029423 0.542795306 -0.907767027 -0.071116408 -0.074852063 0.483633387 10.78157789 15.74532229 8.965784285 11.95137607 11.90139655 14.1548904 0 1 0 0 0 1 12.54375392 0.85951765 0.052529598 0 1 1 2 C17H35BF2N2Si3 1.69646224 red -0.102486598 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 39810 1 20 3745 12.576 111.081696 155 3-Trimethylsilylbutyne C7H14Si 921 921 51.90% w9n11 31239 " 5,5-Dimethylhex-3-en-2-one" C8H14O 900 900 22.10% w9n11 31695 " 2,3-Dimethylpenta-3,4-dienoic acid" C7H10O2 888 888 14.70% w9n11 31129 met_886 35849 9817 12958 500 500 500 500 500 500 500 500 500 500 500 500 2012 1490 4393 15.12964526 13.2610665 13.66155544 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.97441459 10.54109662 12.10099078 met886 17.87012987 0.006565076 -1.01630962 0.071842377 -0.907767027 -0.909665007 -0.920334869 -0.33141234 8.965784285 14.0174224 8.965784285 8.965784285 8.965784285 11.20550066 0 0 0 0 0 0 10.42405518 0.860105221 0.048467697 0 1 1 2 C7H14Si 8.832832061 red -0.784709455 -0.675387466 -0.611271423 -0.197584067 -0.228946564 -0.092486445 -0.391612762 -0.457143756 -0.433766242 -0.421185187 -0.503566693 -0.685862797 -0.548990774 -0.902007961 -0.398962001 -0.449200625 -0.406793537 -0.413566485 32029 1 15 5543 18.609001 58.041588 -135 2-Nonanone (CAS) C9H18O 855 855 61.40% 821-55-6 w9n11 54462 2-Nonanone (CAS) C9H18O 834 834 61.40% 821-55-6 w9n11 54470 2-Nonanone (CAS) C9H18O 833 841 61.40% 821-55-6 w9n11 54459 met_760 54044 50377 48348 13758 13609 15229 28550 24117 24949 130710 172053 116984 92380 53775 62305 98216 116591 113081 15.72184684 15.62047759 15.56116859 13.74798314 13.73227344 13.89453359 14.80120313 14.55776284 14.60669437 16.99600999 17.39249352 16.8359517 16.49529293 15.714648 15.92706032 16.58367045 16.8310969 16.78699702 met760 19.39393939 0.003547563 0.328510846 0.512345062 0.687497952 1.104702197 1.379111563 1.196145231 13.79159672 15.63449767 14.65522011 17.0748184 16.04566708 16.73392146 0 0 0 0 0 0 16.02882495 0.860424689 0.048467697 0 1 1 2 C9H18O 3.11900612 red 0.927694462 0.968840424 1.070306691 0.585389116 0.473656937 0.622547575 1.163265481 1.054294393 1.028280758 1.752340135 1.871436904 1.907313291 1.46687406 1.479306375 1.493022933 1.803042709 1.832459313 1.795866971 29427 0.999995 77 13576 45.560001 93.066147 -1774 " Methyl 9,10-epoxy-octadec-12-enoate" C19H34O3 461 583 28.10% w9n11 492554 " 1?,12-Diacetoxy-4?-hydroxy-5?,11?-H-eudesman-6-one" C19H30O6 447 759 17.60% w9n11 595120 " 1-Amino-2,4-dimethoxy-9a,10-dihydro-4bH-indeno[1,2-a]inden-9-one" C18H17NO3 430 737 9.60% w9n11 451747 met_634 22800 25300 21924 500 500 500 500 500 500 500 500 500 2701 500 500 2466 500 500 14.4767462 14.62684976 14.42022342 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.39927792 8.965784285 8.965784285 11.26795708 8.965784285 8.965784285 met634 13.36796537 0.037550857 -1.01630962 0.203460472 -0.907767027 -0.680497179 -0.920334869 -0.736647428 8.965784285 14.5079398 8.965784285 8.965784285 9.776948831 9.733175218 0 0 0 0 0 0 10.38992648 0.862930484 0.07888591 0 1 1 2 C19H34O3 2.042716088 red 1.632821811 1.233469779 1.271546723 -0.039827234 0.580754555 0.540774091 0.541153112 1.270979833 0.917824692 0.826009586 -0.89416719 0.689938322 0.620429612 -0.902007961 -0.914764625 0.916719123 0.892387213 0.816155639 1134 1 80 10931 36.686001 107.050285 -817 " 2-(1,1-dimethyl-2-ethoxy-2-oxoeth-1-yl)cyclohepta-3,5-dien-1-one" C13H18O3 493 876 30.50% 115912-64-6 w9n11 243098 " 1-(?-D-Ribofuranosyl)pyrazolo[3,4-b]pyrazine" C10H12N4O4 491 775 28.10% w9n11 328050 " Phenol, nonyl- (CAS)" C15H24O 426 741 4.52% 25154-52-3 w9n11 237834 met_27 11924 9094 500 500 500 500 3166 500 500 7004 500 500 500 3748 500 500 4528 500 13.54158066 13.15069929 8.965784285 8.965784285 8.965784285 8.965784285 11.62844554 8.965784285 8.965784285 12.77396337 8.965784285 8.965784285 8.965784285 11.87190524 8.965784285 8.965784285 12.14465824 8.965784285 met27 10.21645022 0.115827817 -1.01630962 -0.518238973 -0.654844967 -0.632624473 -0.558989309 -0.657302496 8.965784285 11.88602141 9.853338036 10.23517731 9.934491269 10.02540894 0 0 0 0 0 0 10.38688739 0.863182968 0.164557476 0 1 0 1 C13H18O3 2.918014558 black -0.054724607 -0.128978279 -0.0845591 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 41165 1 18 5228 17.552 83.085548 -399 trans-7-Oxabicyclo[4.3.0]nonane C8H14O 763 763 55.40% 27345-70-6 mainlib 52471 trans-7-Oxabicyclo[4.3.0]nonane C8H14O 762 762 55.40% 27345-70-6 w9n11 31538 " 1-Isobutyl-4,5-dihydropyrazole" C7H14N2 718 825 11.80% w9n11 31220 met_909 81293 66893 29157 72997 500 68888 64098 91099 125205 47943 63279 70265 84562 87320 85254 31311 28512 46581 16.31084351 16.02956763 14.83155467 16.15554955 8.965784285 16.07196507 15.96799172 16.4751476 16.93393265 15.54903257 15.94943918 16.10051862 16.36772188 16.41402451 16.3794799 14.93438197 14.79928162 15.50745399 met909 15.13419913 0.019238239 0.308518476 0.535794696 1.191556238 1.202379291 1.037381882 0.739232706 13.73109964 15.7239886 16.45902399 15.86633012 16.38707543 15.08037253 0 0 0 0 0 0 15.90335813 0.863408817 0.052529598 0 1 1 2 C8H14O 4.733679809 red -1.418631617 -1.255579027 -1.266897303 -0.338520516 -1.021077498 0.118537862 -0.10068428 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.282421312 -0.525840126 47112 0.965703 37 13586 45.593998 121.062683 134 " methyl 2-benzylthiomethyl-6,8-dioxo-7-oxa--3-azabicyclo[3.3.0]octane-2-carboxylate" C22H21NO5S 816 898 97.20% 113430-21-0 w9n11 691320 " 7-chloro-4a?-hydroxy-1?,8-dimethylgibbane-1?,10?-dicarboxylic acid-1,4a?-lactone" C19H25ClO4 658 687 2.46% 77790-14-8 w9n11 590950 " 6,8-Dichloro-1,2-dihydro-2,2-diphenylquinoline" C21H15Cl2N 562 619 0.19% w9n11 589343 met_1036 38855 31929 26466 500 500 500 500 500 500 500 500 4495 500 500 500 500 500 500 15.24581264 14.96257975 14.69185255 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.1341054 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met1036 15.51515152 0.016607011 -1.01630962 0.329457537 -0.907767027 -0.909665007 -0.615773943 -0.949746451 8.965784285 14.96674831 8.965784285 10.02189132 8.965784285 8.965784285 0 0 0 0 0 0 10.3771985 0.863988897 0.049713917 0 1 1 2 C22H21NO5S 2.655232888 red 0.319943468 0.348784471 0.319644673 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.000704141 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 19458 0.999922 88 13314 44.681004 71.085869 -858 Heptacosane C27H56 761 784 7.54% 593-49-7 replib 6114 Heptacosane C27H56 761 783 7.54% 593-49-7 w9n11 645267 " Octadecane, 2-methyl-" C19H40 759 780 6.95% 1560-88-9 replib 2299 met_332 500 1.50E+06 352482 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 20.51653107 18.42719006 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met332 9.142857143 0.165701856 -1.01630962 0.590215696 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 15.96983514 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.36659446 0.864872676 0.197886007 0 1 0 1 C27H56 1.590964003 black 1.025812768 0.931490429 0.98762487 0.151779845 0.171437346 0.108097639 0.429719927 0.195901582 0.144830126 0.352671214 0.24296359 0.043676354 0.10699354 0.286170661 0.129789019 0.251069589 0.270985958 0.107369155 28309 1 55 13026 43.714996 248.083633 -903 7-Methyl-3-phenyl-1-(methylamino)isoquinoline C17H16N2 545 815 53.40% w9n11 319383 " 1,2,3,4-Tetrahydro-N-(4-pyridyl)carbazole" C17H16N2 508 728 13.00% w9n11 319376 " N-(1-Methylthio-5,6,7,8-tetrahydronaphth-3-yl)pyrrolidine" C15H21NS 491 682 7.09% w9n11 315356 met_594 24077 12346 11271 500 500 500 500 500 500 500 500 500 4358 500 500 500 500 4351 14.55536802 13.59175608 13.4603279 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.08945048 8.965784285 8.965784285 8.965784285 8.965784285 12.0871313 met594 15.75757576 0.015116027 -1.01630962 0.02975331 -0.907767027 -0.615502004 -0.920334869 -0.663533223 8.965784285 13.86915067 8.965784285 8.965784285 10.00700635 10.00623329 0 0 0 0 0 0 10.36279178 0.865190045 0.048467697 0 1 1 2 C17H16N2 5.675023578 red 1.175373126 1.220638377 1.241930007 0.508563163 0.409702723 0.412993517 0.627988847 0.581022326 0.527678309 0.722242517 0.569618527 0.353499332 0.444245296 0.482345042 0.504299797 0.605238756 0.513509604 0.428946384 32196 1 45 7600 25.51 60.020752 -799 Nonanoic acid (CAS) C9H18O2 690 711 62.80% 112-05-0 w9n11 83379 Nonanoic acid C9H18O2 687 728 62.80% 112-05-0 replib 7551 Nonanoic acid C9H18O2 687 728 62.80% 112-05-0 w9n11 83377 met_769 133005 98018 72039 500 48476 500 500 500 500 33675 24697 38467 500 41149 34858 26822 500 500 17.02112096 16.58075909 16.13649053 8.965784285 15.56498304 8.965784285 8.965784285 8.965784285 8.965784285 15.03939033 14.59204818 15.2313337 8.965784285 15.32856975 15.08920218 14.7111292 8.965784285 8.965784285 met769 9.316017316 0.156569929 -0.400295678 0.771015284 -0.907767027 0.279156426 0.779674594 -0.417932599 11.1655172 16.57945686 8.965784285 14.9542574 13.12785207 10.88089926 0 1 0 0 1 2 12.90164997 0.865433276 0.197886007 0 1 0 1 C9H18O2 2.352832301 black -0.176699195 0.013485811 0.028021497 1.116297484 1.225014625 1.232114635 2.219776529 2.249677737 2.206019921 1.677364343 2.103885091 2.233651804 1.603403759 1.473653962 1.930286299 1.710297795 1.775442867 1.786180197 31987 1 26 1893 6.362 58.041481 -1296 Thiazole (CAS) C3H3NS 595 847 29.40% 288-47-1 w9n11 4561 Thiazole (CAS) C3H3NS 584 841 29.40% 288-47-1 w9n11 4560 " N,N,N'-Trimethyl-1,3-propandiamine-dihydrochloride" C6H16N2 578 826 16.10% 69721-79-5 w9n11 22743 met_758 29699 17323 18816 6265 6587 6970 10001 9160 9046 52035 71813 87037 8729 8197 9322 93843 99182 96624 14.85812673 14.08040118 14.19967234 12.61309879 12.68540583 12.76694294 13.28785664 13.16113188 13.14306428 15.66719472 16.13195741 16.40934121 13.09160067 13.00088028 13.1864238 16.51796151 16.5977907 16.56009396 met758 18.73593074 0.004633646 0.021123278 0.169553186 0.278700987 0.264866252 1.095195038 1.147793701 12.68848252 14.37940009 13.19735094 16.06949778 13.09296825 16.55861539 0 0 0 0 0 0 14.65956649 0.86554282 0.048467697 0 1 1 2 C3H3NS 9.12315011 red 1.310580897 1.381957548 1.430068406 1.303479685 1.148909374 0.955358532 1.090857561 0.887884802 0.784999824 0.936616222 0.783701346 0.888411995 0.927940939 0.998192397 0.876660144 1.086908031 0.982546756 1.204761172 32250 1 12 4056 13.619 63.997631 -331 " Ethene, 1,1-difluoro-" C2H2F2 789 826 62.10% 75-38-7 w9n11 1162 " Ethene, 1,1-difluoro-" C2H2F2 789 826 62.10% 75-38-7 replib 7790 " Ethene, 1,1-difluoro-" C2H2F2 767 903 62.10% 75-38-7 w9n11 1160 met_773 500 500 500 2105 500 2819 5950 9310 4711 500 16098 31703 2374 5193 13663 11613 14937 19641 8.965784285 8.965784285 8.965784285 11.03960452 8.965784285 11.46096776 12.53867395 13.18456545 12.20181762 8.965784285 13.97459384 14.95233175 11.21310422 12.34235251 13.73798667 13.50345309 13.8666028 14.26158076 met773 14.26839827 0.026777558 -0.592991883 -1.313702649 0.122797299 0.077632782 0.119327621 0.406736102 10.48878552 8.965784285 12.64168567 12.63090329 12.4311478 13.87721222 1 0 0 0 0 1 12.10934665 0.866172703 0.064218746 0 1 1 2 C2H2F2 4.699143182 red 2.190327668 2.165000075 2.272201533 2.685099723 2.7111748 2.700576139 2.872823135 2.819580251 2.799886936 2.841372122 2.813581803 2.926587143 2.851449608 2.907123947 2.883848583 2.759700166 2.731126486 2.697581297 27836 1 21 13633 45.752003 121.064865 -1051 Dimethyl 1-methoxy-1-phenylmethylphosphonate C10H15O4P 539 821 40.80% w9n11 265141 2-[2'-(Phenylcarbamoyl)phenoxy]-2-methylpropanoic Acid C17H17NO4 533 991 32.00% w9n11 462843 " 5-(3'-Acetoxy-2',4'-dimethoxyphenyl-2-methoxy-1,4-benzoquinone" C17H16O7 512 522 13.60% w9n11 546579 met_579 34415 30299 17330 500 500 500 500 500 500 500 500 5107 500 500 500 500 500 500 15.07074989 14.88698256 14.08098403 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.31826034 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met579 15.51515152 0.016607011 -1.01630962 0.250142459 -0.907767027 -0.909665007 -0.598071697 -0.949746451 8.965784285 14.67957216 8.965784285 10.0832763 8.965784285 8.965784285 0 0 0 0 0 0 10.33204026 0.867765132 0.049713917 0 1 1 2 C10H15O4P 2.646110707 red 0.880271204 0.863438734 0.842169703 0.911636817 0.9241301 0.9154143 0.839241022 0.841324809 0.807412687 -0.952450498 0.852590586 0.875635866 0.888019014 0.838969959 0.857437915 1.016569443 1.009904976 1.007229143 23005 1 28 4684 15.726 95.084473 -1502 " Bicyclo[2.2.1]heptane-2-thione, 1,7,7-trimethyl-" C10H16S 524 524 23.20% 7519-74-6 mainlib 157001 " Bicyclo[2.2.1]heptane-2-thione, 1,7,7-trimethyl-" C10H16S 523 523 23.20% 7519-74-6 w9n11 104911 (1R)-(-)-Thiocamphor C10H16S 498 498 6.96% 53402-10-1 mainlib 157002 met_435 28197 36486 3185 500 500 500 500 500 4078 500 500 500 3346 500 500 500 500 500 14.78325406 15.15505537 11.63707766 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.99364606 8.965784285 8.965784285 8.965784285 11.70822173 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met435 15.22077922 0.018607332 -1.01630962 0.021804681 -0.62815944 -0.651403213 -0.920334869 -0.949746451 8.965784285 13.85846236 9.975071543 8.965784285 9.8799301 8.965784285 0 0 0 0 0 0 10.32900651 0.868020005 0.051985432 0 1 1 2 C10H16S 6.046322841 red -0.161796105 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 1074 1 29 6706 22.511002 168.988327 -871 7-Hexyl-2-(5-hydroxypentyl)oxepan-3-one C17H32O3 556 569 53.80% w9n11 421837 " Fumaric acid, 4-cyanophenyl pentyl ester" C16H17NO4 502 748 10.50% mainlib 157825 " Fumaric acid, 4-cyanophenyl pentyl ester" C16H17NO4 502 748 10.50% w9n11 429799 met_26 51405 57748 51634 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 15.64962107 15.81748336 15.65603375 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met26 16.19047619 0.01276731 -1.01630962 0.532010329 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 15.70771273 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.31416997 0.869268619 0.048467697 0 1 1 2 C17H32O3 7.506921593 red -1.190132222 -0.991531714 -0.672657962 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.781372425 -0.944790729 -0.967098111 46959 1 82 13039 43.759003 139.147324 -539 6-Ethoxy-5-phenyl-2-(methylsulfonyl)pyrimidin-4-amine C13H15N3O3S 708 768 68.60% w9n11 445176 4-benzoyl-3-hydroxy-5-(N-phenylimino)-2(5H)-furanone C17H11NO4 680 818 19.80% 134568-14-2 w9n11 445987 " (9 S / R)-2-Oxo-3,5a,6,9-tetramethyl-6-(hydroxymethyl)-perhydrobenzofurano[6,7-c]pyran-6-one" C15H22O5 637 793 4.36% w9n11 414930 met_1026 143975 83263 69262 3589 500 500 500 19985 10414 500 500 500 500 500 500 500 7550 500 17.1354588 16.34538792 16.07977643 11.80936621 8.965784285 8.965784285 8.965784285 14.28662995 13.34623669 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.88226093 8.965784285 met1026 11.25541126 0.080796196 -0.752165022 0.75533831 -0.00841183 -0.909665007 -0.920334869 -0.589445937 9.913644926 16.52020771 12.19955031 8.965784285 8.965784285 10.2712765 0 0 1 1 0 2 11.38452062 0.870800384 0.135577518 0 1 0 1 C13H15N3O3S 3.179855903 black 0.843076731 0.718736551 0.704201649 -0.238855382 -1.021077498 -0.996562187 -0.929047357 0.584908068 0.318903798 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.136110813 -0.967098111 14481 0.998175 99 13039 43.759003 139.147324 -1101 " methyl 2-(t-butyldimethylsiloxy)-1-(3'-hydroxypentyl)-6-methoxy-2,5-cyclohexadiene-1-carboxylate" C20H36O5Si 595 796 38.90% 108161-81-5 w9n11 650616 [(2-Trimethylaminmonium)ethyl (4'-chlorophenyl)phenylphosphinate] chloride C17H22Cl2NO2P 590 776 31.30% w9n11 632163 " (9 R / S)-2-Oxo-3,5a,6,9-tetramethyl-6-(hydroxymethyl)-perhydrobenzofurano[6,7-c]pyran-6-one" C15H22O5 559 737 8.54% w9n11 414931 met_244 143975 83263 69262 3589 500 500 500 19985 10414 500 500 500 500 500 500 500 7550 500 17.1354588 16.34538792 16.07977643 11.80936621 8.965784285 8.965784285 8.965784285 14.28662995 13.34623669 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.88226093 8.965784285 met244 11.25541126 0.080796196 -0.752165022 0.75533831 -0.00841183 -0.909665007 -0.920334869 -0.589445937 9.913644926 16.52020771 12.19955031 8.965784285 8.965784285 10.2712765 0 0 1 1 0 2 11.38452062 0.870800384 0.135577518 0 1 0 1 C20H36O5Si 3.179855903 black 0.223127201 -1.255579027 -0.176328831 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.058712649 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 28486 0.999688 139 13039 43.759003 139.147324 -1090 5-Methyl-2-styrylbenzo[b]thiophene C17H14S 500 691 27.60% 84258-73-1 w9n11 325259 " 1-aza-2-methyl-3-(2-ethanal diethylacetal)-4-ethoxycycloocta-1,3,5,7-tetraene" C16H25NO3 497 745 24.40% w9n11 406915 " cis-5-Methyl-11H-4b,10b-dihydro[1]benzopyrano[4,3-c]isoquinoline-6,11(5H)-dione" C17H13NO3 456 653 5.57% w9n11 407027 met_603 143975 83263 69262 3589 500 500 500 19985 10414 500 500 500 500 500 500 500 7550 500 17.1354588 16.34538792 16.07977643 11.80936621 8.965784285 8.965784285 8.965784285 14.28662995 13.34623669 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.88226093 8.965784285 met603 11.25541126 0.080796196 -0.752165022 0.75533831 -0.00841183 -0.909665007 -0.920334869 -0.589445937 9.913644926 16.52020771 12.19955031 8.965784285 8.965784285 10.2712765 0 0 1 1 0 2 11.38452062 0.870800384 0.135577518 0 1 0 1 C17H14S 3.179855903 black 0.990814704 0.553676379 0.573675508 0.044164367 -1.021077498 -0.996562187 -0.929047357 0.628357223 0.284287849 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.291381682 0.250154967 -0.967098111 27452 0.970169 114 12089 40.570999 105.067268 -559 " 5-Phenyl-1,3,4-oxathiazol-2-one" C8H5NO2S 668 844 48.00% w9n11 127739 " Benzoic Acid, TBDMS derivative" C13H20O2Si 603 749 7.73% 75732-41-1 replib 26772 " Silanol, (1,1-dimethylethyl)dimethyl-, benzoate" C13H20O2Si 603 749 7.73% 75732-41-1 w9n11 283061 met_569 72608 61879 70951 29151 31752 500 26369 21625 20583 23122 19507 18536 26334 21119 22143 27287 27553 26257 16.14784089 15.91716226 16.1145354 14.83125775 14.95455985 8.965784285 14.68655524 14.40041251 14.32916565 14.49697857 14.2517043 14.17804233 14.68463906 14.3662539 14.43456308 14.73592617 14.74992179 14.68041447 met569 10.66666667 0.099241194 0.087575927 0.629221855 0.636345664 0.663729247 0.595415728 0.640486135 12.91720063 16.05984618 14.47204447 14.3089084 14.49515201 14.72208748 0 0 0 0 0 0 14.81160771 0.872099834 0.14879316 0 1 0 1 C8H5NO2S 2.589713603 black -0.594345023 -0.956554466 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 8578 1 5 3846 12.915 56.061592 422 " 5-(Benzyloxy)-7,7-dimethyl-1,3,8-nonatriene" C18H24O 985 985 94.80% w9n11 342799 " 3,7,11-Trimethyl-6(Z),10-dodecadien-1-yl benzyl ether" C22H34O 857 857 4.06% w9n11 504178 " 3,3-Dimethyl-4-phenylbutene" C12H16 807 807 0.82% w9n11 87941 met_130 6216 500 500 500 500 500 4554 4916 7734 500 500 2918 4257 500 500 500 500 500 12.60177079 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.15291858 12.2632692 12.91699905 8.965784285 8.965784285 11.51076417 12.05562137 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met130 15.44588745 0.017058262 -1.01630962 -0.978171492 0.066517087 -0.618687771 -0.675693811 -0.949746451 8.965784285 10.17777979 12.44439561 9.814110912 9.995729981 8.965784285 0 0 0 0 0 0 10.27956011 0.872195326 0.049841391 0 1 1 2 C18H24O 4.340812389 red -0.183058663 -0.261558301 -0.294172807 -0.416528193 -0.467513306 -0.428295991 -0.929047357 -0.390789922 -0.894633495 -0.314983202 -0.58341819 -0.91438692 -0.499611778 -0.466715199 -0.914764625 -0.328593732 -0.30460343 -0.323947402 34107 1 20 5615 18.85 123.946869 284 " 1,2,4-Trithiolane (CAS)" C2H4S3 914 970 90.90% 289-16-7 w9n11 28262 " 1,2,4-Trithiolane" C2H4S3 905 909 90.90% 289-16-7 w9n11 28259 " 1,2,4-Trithiolane" C2H4S3 905 909 90.90% 289-16-7 mainlib 17298 met_816 7796 17980 14105 16981 15167 24361 51606 39898 41342 101708 387527 518065 44503 66616 129640 117117 253180 324530 12.92851838 14.1341054 13.78391905 14.0516338 13.88864813 14.57228574 15.65525119 15.28402881 15.33532056 16.63407364 18.5639373 18.98277359 15.44161497 16.02358111 16.9841514 16.83759098 17.94980392 18.30799232 met816 18.42424242 0.005255004 0.433972059 -0.042121099 0.903450861 1.135441009 1.659700169 1.462034178 14.17085589 13.61551427 15.42486685 18.06026151 16.14978249 17.69846241 1 0 0 0 0 1 16.18977751 0.875296519 0.048467697 0 1 1 2 C2H4S3 6.575430716 red 1.067800013 1.062536587 1.178311045 1.213530828 1.338635292 1.358808061 2.428231859 1.714953415 2.320999708 1.733857007 1.405711968 1.670904543 1.954214681 1.958503478 1.933345006 1.57304799 1.434970081 1.371651452 1340 1 25 671 2.262 55.018055 -744 " 2-Butene, 2-nitro-" C4H7NO2 734 830 46.50% 4812-23-1 w9n11 11394 " 2-Butene, 2-nitro-" C4H7NO2 734 830 46.50% 4812-23-1 mainlib 18930 " (2R,6R)-1,2-O-(Methylethylidene)-4-(5'-methylhexane)-1,2,3-triol" C10H20O3 713 754 19.80% w9n11 150367 met_29 38689 33535 31550 500 8310 9573 13946 6967 7988 6726 5784 7665 8833 9069 8576 9802 7679 6708 15.23963582 15.03337998 14.94535238 8.965784285 13.02063276 13.22475539 13.76756377 12.76632185 12.96361862 12.71553306 12.49785184 12.90407008 13.1086878 13.14672776 13.06608919 13.25886043 12.90670273 12.71166697 met29 15.68831169 0.015528384 -0.244064545 0.358614125 0.270979092 0.268936779 0.141377979 0.153668508 11.73705748 15.0727894 13.16583474 12.70581833 13.10716825 12.95907671 0 0 0 0 0 0 13.40213749 0.875760116 0.048467697 0 1 1 2 C4H7NO2 24.32274757 red -0.210645353 -0.200535248 -1.266897303 -0.176704289 -1.021077498 -0.286897745 -0.516763612 -0.0712589 -0.29366666 -0.327881433 -0.89416719 -0.437279579 -0.094578864 -0.027260899 -0.104290737 -0.036691202 -0.944790729 -0.049096692 37881 1 13 671 2.262 55.018055 -372 " 1-Chloro-3-methyl-1-[(2'-nitrobenzene)sulfinyl]-1,2-butadiene" C11H10ClNO3S 751 821 52.10% w9n11 383595 N-Methyl-2-chloropyrrole C5H6ClN 737 837 32.60% w9n11 21116 " 2-Butene, 2-nitro-" C4H7NO2 682 813 6.32% 4812-23-1 w9n11 11394 met_859 38689 33535 31550 500 8310 9573 13946 6967 7988 6726 5784 7665 8833 9069 8576 9802 7679 6708 15.23963582 15.03337998 14.94535238 8.965784285 13.02063276 13.22475539 13.76756377 12.76632185 12.96361862 12.71553306 12.49785184 12.90407008 13.1086878 13.14672776 13.06608919 13.25886043 12.90670273 12.71166697 met859 15.68831169 0.015528384 -0.244064545 0.358614125 0.270979092 0.268936779 0.141377979 0.153668508 11.73705748 15.0727894 13.16583474 12.70581833 13.10716825 12.95907671 0 0 0 0 0 0 13.40213749 0.875760116 0.048467697 0 1 1 2 C11H10ClNO3S 24.32274757 red -0.915097542 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.187806662 -0.89416719 -0.367371033 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 25961 0.978147 85 13554 45.487 71.085693 -1449 Tetrahydrofurfuryl chloride C5H9ClO 560 836 26.80% 3003-84-7 replib 9104 Tetrahydrofurfuryl chloride C5H9ClO 560 836 26.80% 3003-84-7 w9n11 25360 Tetrahydrofurfuryl chloride C5H9ClO 560 836 26.80% 3003-84-7 w9n11 25365 met_519 357686 500 382661 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 18.44833413 8.965784285 18.54570735 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met519 9.108225108 0.16758243 -1.01630962 0.446134158 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 15.31994192 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.23661581 0.87585433 0.197886007 0 1 0 1 C5H9ClO 1.562769429 black -0.750597558 -0.538132495 -0.633263059 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 15163 1 10 12066 40.493999 119.069153 330 " 7?-Phenylsulfinyl-(1H?,6H?)-bicyclo[4.2.1]nona-2,4-diene" C15H16OS 967 988 80.90% w9n11 307286 " Imidazo(1,5-a)pyrimidine" C6H5N3 862 955 5.49% 274-67-9 w9n11 24892 " Imidazo(1,5-a)pyrimidine" C6H5N3 862 955 5.49% 274-67-9 mainlib 100171 met_250 14024 9645 8254 500 500 500 500 500 500 500 500 500 2740 500 5455 500 500 500 13.77561028 13.23556552 13.01087772 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.41996018 8.965784285 12.41336348 8.965784285 8.965784285 8.965784285 met250 16.20779221 0.012681069 -1.01630962 -0.115478177 -0.907767027 -0.350729742 -0.920334869 -0.949746451 8.965784285 13.34068451 8.965784285 8.965784285 10.93303598 8.965784285 0 0 0 0 0 0 10.23421467 0.876059822 0.048467697 0 1 1 2 C15H16OS 2.940414776 red 0.343881634 0.304676329 0.448544273 -0.420908737 -0.384484917 -0.385423434 -0.299696477 -0.282568857 -0.307774356 -0.015881878 -0.274967124 -0.318914481 -0.30520379 -0.174451992 -0.050328511 -0.233659568 -0.292196517 -0.418516232 32371 1 15 8969 30.103001 61.010998 -324 " Methylthio(methylthio-methyl)sulfone," C3H8O2S3 779 780 74.50% 58000-45-6 mainlib 65863 2-Methyl-8-(carbomethoxy)-2-azabicyclo(4.2.0)oct-5-ene C10H15NO2 728 728 15.00% 72938-63-7 w9n11 133568 toluene-d3 C7H5D3 689 689 3.54% w9n11 7284 met_782 622 2014 500 3185 3243 1987 10095 12666 8918 3488 20469 48750 6353 12665 22577 22718 25114 26613 9.28077077 10.97584797 8.965784285 11.63707766 11.66311331 10.95637616 13.30135329 13.62867336 13.12250448 11.76818432 14.321153 15.5731146 12.6332223 13.62855946 14.46256618 14.47154821 14.61620421 14.69984353 met782 16.69264069 0.010481752 -0.33235377 -1.105380156 0.32156614 0.40288081 0.477029622 0.605494235 11.41885571 9.740801008 13.35084371 13.88748397 13.57478265 14.59586532 1 0 0 0 0 1 13.02995533 0.876354171 0.048467697 0 1 1 2 C3H8O2S3 2.026741387 red 0.319511508 0.621096793 0.427647195 2.875903754 2.901356932 2.892984176 -0.115643797 -0.587780716 -0.536814498 0.887233638 0.24296359 -0.097260869 0.361234812 0.1841966 -0.111942205 -0.148937742 0.146264033 0.217575705 6901 1 55 8628 28.959002 73.031769 -370 Decanoic acid (CAS) C10H20O2 723 729 51.30% 334-48-5 w9n11 113556 Decanoic acid (CAS) C10H20O2 708 713 51.30% 334-48-5 w9n11 113559 n-Decanoic acid C10H20O2 706 718 51.30% 334-48-5 replib 9640 met_86 351101 243908 172112 4492 4526 500 12301 500 3176 4195 3061 500 4246 2162 2674 3647 2395 2392 18.42152658 17.89597755 17.39298816 12.13314221 12.14402087 8.965784285 13.58648798 8.965784285 11.6329952 12.0344551 11.57978733 8.965784285 12.05188866 11.07815081 11.38478375 11.83249448 11.22580994 11.22400167 met86 8.640692641 0.194816278 -0.425410838 1.133582805 -0.222550235 -0.187652125 -0.386904648 -0.269409713 11.08098246 17.90349743 11.39508915 10.8600089 11.50494107 11.42743537 0 0 1 0 0 1 12.61819439 0.878174968 0.223708523 0 1 0 1 C10H20O2 2.521902136 black 0.124463021 0.242969667 0.259342497 0.228472304 0.254047099 0.206688072 0.276808003 0.21959637 0.257862261 0.098509154 0.289814525 0.309668957 0.179630006 0.234982615 0.327912659 0.315276493 0.325944349 0.290073223 28435 0.991982 231 13308 44.660999 139.147354 -1589 " Heptadecane, 3-methyl-" C18H38 569 661 12.40% 6418-44-6 replib 6424 " Heptadecane, 3-methyl-" C18H38 569 661 12.40% 6418-44-6 w9n11 337145 " Heptadecane, 2,3-dimethyl-" C19H40 561 650 9.26% 61868-03-9 mainlib 7823 met_601 208417 54291 49967 7256 500 500 500 22263 9550 500 500 500 500 500 500 10739 10054 500 17.66911343 15.72842544 15.60868798 12.82495874 8.965784285 8.965784285 8.965784285 14.44236039 13.22128502 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.39057204 13.29548197 8.965784285 met601 10.3030303 0.112457223 -0.657825106 0.70605553 -0.005467428 -0.909665007 -0.920334869 -0.141853821 10.25217577 16.33540895 12.2098099 8.965784285 8.965784285 11.8839461 0 0 1 1 0 2 11.6721467 0.878345349 0.161248187 0 1 0 1 C18H38 3.115634605 black -0.49406059 -0.558767161 -0.75978199 -0.587995568 -0.609741949 -0.565060791 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 17050 0.96567 124 11828 39.695999 60.020832 -521 5-(Hydroxymethyl)-2-(1-methyl-2-imidazolyl)-1H-benzimidazole C12H12N4O 733 759 69.80% w9n11 260258 " (3R,4S,5S)-4-tert-Butoxy-3,5-bis(acetoxymethyl)cyclopentene" C15H24O5 695 780 16.70% w9n11 420608 " 3-Hydroxymethyl-2-methylpyrazino[1,2-a]indol-1(2H)-one" C13H12N2O2 677 708 8.62% w9n11 260880 met_291 65114 37650 32381 500 18981 500 3466 500 6044 6110 8985 3138 500 12422 6910 500 500 6074 15.99068015 15.20036224 14.98285992 8.965784285 14.21226838 8.965784285 11.75905594 8.965784285 12.56128795 12.57695666 13.13330279 11.61562964 8.965784285 13.60060985 12.75447 8.965784285 8.965784285 12.56843119 met291 7.80952381 0.252392906 -0.526567233 0.44627639 -0.310412069 -0.107572534 0.063265885 -0.619400227 10.71461232 15.39130077 11.09537606 12.44196303 11.77362138 10.16666659 0 0 0 0 1 1 12.17378556 0.880138085 0.281765098 0 1 0 1 C12H12N4O 1.51201213 black 0.318233465 0.367726139 0.38988277 -1.031289174 0.114443625 0.184651913 0.439293382 0.160738577 0.212905316 0.114953407 0.08784169 0.22133884 0.25821851 0.293700169 0.254891659 0.254806302 0.142856464 0.063342757 24047 0.978093 146 12606 42.306004 58.068043 -227 " 3-Methoxy-5',6',8?,15?-tetrahydrobenzo[7,8,14,15]estra-1,3,5(10)-trien-17-one" C21H24O2 674 760 82.30% w9n11 487813 (E)1-Fluoro-2-(4'-methoxy)phenyl-1-(triisopropyl)silylethene C18H29FOSi 611 932 13.80% w9n11 486866 8-(Butoxycarbonylmethyl)caffeine C14H20N4O4 574 916 3.35% w9n11 485473 met_462 14357 27635 16033 500 500 500 500 500 500 1446 1058 500 500 500 500 500 500 500 13.8094667 14.75420899 13.96875678 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.49785184 10.04712391 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met462 16.83116883 0.009924167 -1.01630962 0.111544767 -0.907767027 -0.909665007 -0.674748287 -0.949746451 8.965784285 14.17747749 8.965784285 9.836920011 8.965784285 8.965784285 0 0 0 0 0 0 10.18235007 0.880522102 0.048467697 0 1 1 2 C21H24O2 1.372572153 red 1.371757567 1.249286058 1.322163488 1.428283674 1.444000224 1.484674218 1.438263697 1.381177949 1.338434985 1.632049845 1.468422072 1.353014062 1.561972573 1.478055239 1.431685686 1.615094986 1.565592103 1.527884855 7742 1 39 9736 32.676998 113.059746 -747 " 8,8-Dimethyl-3-phenyl-2-oxa-1,4-diazabicyclo[3.3.0]oct-3-ene" C13H16N2O 584 857 39.80% w9n11 226067 " 6-methyl-2,3,4,5-tetrahydropyridine N-oxide" C6H11NO 519 661 6.40% 55386-67-9 w9n11 19089 5-methyl-5-nitrosohexan-2-one C7H13NO2 518 877 6.16% 129354-55-8 w9n11 55418 met_112 89142 10839 20651 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 16.44381771 13.40394404 14.33392402 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met112 15.65367965 0.015738588 -1.01630962 0.267955231 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 14.72722859 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.11807315 0.886115781 0.048467697 0 1 1 2 C13H16N2O 3.459918381 red -0.567100524 -0.543097249 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 28608 0.907397 172 13185 44.249001 98.097649 143 5-Azido-4-formyl-3-(4-methoxybenzyl)-1-phenylpyrazole C18H15N5O2 746 746 98.00% w9n11 549361 " 3,4,5,6-Tetrachloro-13,13-dimethyloxytetracyclo[6.2.2,1(3,6).0(2,7)]trideca-4,11-dien-9?-ol" C15H16Cl4O3 416 675 0.98% w9n11 649990 " 1-Phenyl-4-(2-tetrahydropyrimidinyl)-5-(p-methoxyphenyl)-1,2,3-triazole" C19H19N5O 364 364 0.19% w9n11 549605 met_608 24748 500 500 500 500 500 1994 500 500 500 2049 2381 1405 1794 500 500 1945 500 14.59502432 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.96144969 8.965784285 8.965784285 8.965784285 11.00070427 11.21735191 10.45635442 10.80896417 8.965784285 8.965784285 10.92555444 8.965784285 met608 7.445887446 0.281570732 -1.01630962 -0.794232783 -0.718201867 -0.593584153 -0.515311303 -0.769455271 8.965784285 10.84219763 9.631006088 10.39461349 10.07703429 9.619041003 0 0 0 0 0 0 10.1127785 0.886579715 0.313370301 0 1 0 1 C18H15N5O2 2.216946073 black 2.21162162 1.92182637 -1.266897303 0.662937978 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 20986 0.999329 56 14467 48.549999 121.067329 -270 " 1-Amino-2,4-dimethoxy-9a,10-dihydro-4bH-indeno[1,2-a]inden-9-one" C18H17NO3 735 743 75.50% w9n11 451747 " N-[(S)-1'-(2"",3"",4"",5"",6""-Pentafluorophenyl)ethyl]-5-hydroxypyrrolidin-2-one" C12H10F5NO2 696 696 17.80% w9n11 450441 " 1?,12-Diacetoxy-4?-hydroxy-5?,11?-H-eudesman-6-one" C19H30O6 672 672 5.97% w9n11 595120 met_381 28670 500 18261 500 500 500 500 500 500 500 500 4161 500 500 500 4120 500 500 14.80725428 8.965784285 14.15647815 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.02271457 8.965784285 8.965784285 8.965784285 12.00842862 8.965784285 8.965784285 met381 6.683982684 0.351063207 -1.01630962 -0.295246766 -0.907767027 -0.909665007 -0.626481599 -0.668106196 8.965784285 12.64317224 8.965784285 9.984761047 8.965784285 9.979999064 0 0 0 0 0 0 10.10790018 0.8870076 0.382464841 0 1 0 1 C18H17NO3 2.493662853 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 1.241560091 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 6068 1 19 3224 10.828 97.064911 -941 " 3-[1-(4-Methyl-5-oxo-2,5-dihydrofuran-2-yl)ethylidene]-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one" C18H16O5 682 963 30.20% w9n11 496997 " (1RS,4RS,5RS,6RS)-5,6-exo-epoxy-7-oxabicyclo[2.2.1]heptan-2-one" C6H6O3 668 899 18.90% 115185-21-2 w9n11 30622 " 8-Methyl-3-{(E)-1-[(4'-methyl-5'-oxo-2',5'-dihydrofuran-2'-yl)oxy]methylidene}-3,3a,4,8b-trteahydro-2H-indeno[1,2-b]furan-2-one" C18H16O5 656 926 12.60% w9n11 497007 met_71 112368 9324 13126 500 500 500 500 500 500 615 500 500 500 500 500 500 500 500 16.77787172 13.18673329 13.68013972 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.2644426 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met71 17.4025974 0.007912139 -1.01630962 0.219029215 -0.907767027 -0.909665007 -0.891996166 -0.949746451 8.965784285 14.54824824 8.965784285 9.065337057 8.965784285 8.965784285 0 0 0 0 0 0 10.10218763 0.887509182 0.048467697 0 1 1 2 C18H16O5 8.964251108 red -1.418631617 -1.255579027 2.345081405 1.831504967 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 16408 1 72 13626 45.728001 57.070396 -830 " Propane, 2-bromo-2-methyl-" C4H9Br 626 904 40.30% 507-19-7 w9n11 42925 " Propane, 2-bromo-2-methyl-" C4H9Br 626 904 40.30% 507-19-7 mainlib 23270 " Propane, 2-bromo-2-methyl- (CAS)" C4H9Br 611 890 40.30% 507-19-7 w9n11 42929 met_272 387885 500 83343 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 18.56526946 8.965784285 16.34677341 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met272 9.108225108 0.16758243 -1.01630962 0.253836225 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 14.62594239 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.0978159 0.887893419 0.197886007 0 1 0 1 C4H9Br 1.248040473 black -1.418631617 -1.255579027 0.368411089 -1.031289174 0.098072542 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.009535245 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.151828607 -0.967098111 20719 0.854038 73 13626 45.728001 57.070396 -1486 " (3S,5E)-(-)-3,7-Dimethyl-7-hydroxyocta-5-en-1-yl pivalate" C15H28O3 361 784 24.90% w9n11 341677 (Z)-1-Buytylseleno-1-octene C12H24Se 331 542 6.93% w9n11 317056 " (S)-3,7-Dimethyl-8-hydroxy-6-octenyl pivaloate" C15H28O3 329 713 6.39% w9n11 341716 met_367 387885 500 83343 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 18.56526946 8.965784285 16.34677341 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met367 9.108225108 0.16758243 -1.01630962 0.253836225 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 14.62594239 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.0978159 0.887893419 0.197886007 0 1 0 1 C15H28O3 1.248040473 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.674163467 13410 1 30 3576 12.009 97.064766 -223 " 2-ethyl-4-methyl-5,6-dihydro-2H-pyran" C8H14O 818 854 41.70% 63500-69-6 w9n11 31572 1-methoxyhept-1-yne C8H14O 801 836 22.80% 18495-22-2 w9n11 31563 " 2-ethyl-4-methyl-5,6-dihydro-2H-pyran" C8H14O 800 835 41.70% 63500-69-6 w9n11 31573 met_215 94372 9808 13200 500 500 500 500 500 500 625 500 500 500 500 500 500 500 500 16.52607126 13.25974326 13.68825031 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.28771238 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met215 16.69264069 0.010481752 -1.01630962 0.203052936 -0.907767027 -0.909665007 -0.889788174 -0.949746451 8.965784285 14.49135494 8.965784285 9.07309365 8.965784285 8.965784285 0 0 0 0 0 0 10.09236029 0.888373386 0.048467697 0 1 1 2 C8H14O 8.082668499 red -0.177627033 -0.260736455 -0.423085653 -0.30375362 -1.021077498 -0.134004043 0.175191536 0.186365906 0.265260199 0.021186046 0.177900676 0.138290735 -0.166856084 0.256644047 0.244491945 0.201275095 0.287873841 0.292704239 14168 1 92 13215 44.348999 226.07785 -297 9-Bis[bis(ethynyl)methylene]-9H-fluorene C18H10 718 954 48.80% w9n11 257212 " 3,3'-Bis(ethynyl)tolane" C18H10 715 950 43.10% w9n11 257213 4-(4-Bromophenyl)-2-pentene C11H13Br 618 831 3.37% w9n11 248533 met_239 54597 28235 27665 500 920 500 500 500 620 500 500 513 755 500 619 1201 791 601 15.73653406 14.78519701 14.7557743 8.965784285 9.845490051 8.965784285 8.965784285 8.965784285 9.276124405 8.965784285 8.965784285 9.002815016 9.560332834 8.965784285 9.273795599 10.23002044 9.627533884 9.231221181 met239 11.93073593 0.063531959 -0.934191921 0.364826495 -0.8791087 -0.824387118 -0.91677522 -0.747505592 9.25901954 15.09250179 9.069230992 8.978127862 9.266637573 9.6962585 0 1 1 0 0 2 10.42055134 0.888534516 0.114972694 0 1 0 1 C18H10 5.097699048 black 2.458031834 2.498693932 2.621678785 2.425410912 2.900373932 2.879303268 3.059361888 3.005822228 2.968839598 3.006820917 2.976475492 -0.91438692 3.041421244 3.102757978 3.066546039 -0.937350513 2.893347694 2.867185414 46509 1 86 12383 41.557999 73.030151 -903 2-[2'-(p-Methoxyphenyl)-1'-methylethenyl]-benzimidazole C17H16N2O 542 574 59.50% w9n11 364990 (1-cyclohexenyl)(60trimethylsilyl-1-cyclohexenyl)ketone C16H26OSi 485 558 11.20% 118451-69-7 w9n11 358977 " N-[2-[(4-Aminobutyl)amino]-2,4,6-cycloheptatrienylidene]-1,4-butanediamine" C15H26N4 465 631 5.08% w9n11 358479 met_1012 127593 143590 125917 80360 500 62570 44030 42272 41523 55822 45007 44401 48092 42266 42908 76984 72903 500 16.96118966 17.13159575 16.94211355 16.29418994 8.965784285 15.93318348 15.42619922 15.36741475 15.34162306 15.76854619 15.45786178 15.43830455 15.5535093 15.36720996 15.38895904 16.23227101 16.15369056 8.965784285 met1012 3.567099567 0.735022048 0.308566757 0.889013418 0.890030531 0.931724542 0.948997009 0.384130064 13.73105257 17.01163299 15.37841235 15.55490418 15.43655943 13.78391529 0 0 0 0 0 0 15.43308485 0.889715356 0.747433302 0 1 0 1 C17H16N2O 1.757306722 black 0.794831728 0.929076083 0.943132444 1.010950663 -1.021077498 0.935827107 0.911947005 0.886449537 0.87169505 0.984024465 0.910803315 0.952163246 0.948922311 0.928735929 0.917515385 1.080501344 1.038986959 -0.967098111 11361 1 74 12383 41.557999 73.030151 -1008 " N-Benzyl-2-[(methoxycarbonyl)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzothiazine" C16H19NO4S 610 997 39.70% w9n11 519907 " 3-(3',4',5'-Trimethoxyphenyl)-5-cyano-4,5-dihydroisoxazole" C13H14N2O4 601 838 28.80% w9n11 357342 " 6,7-Dimethoxy-3,5-dinitrobenzopyran-2-one" C13H13NO5 568 928 7.54% w9n11 360484 met_186 127593 143590 125917 80360 500 62570 44030 42272 41523 55822 45007 44401 48092 42266 42908 76984 72903 500 16.96118966 17.13159575 16.94211355 16.29418994 8.965784285 15.93318348 15.42619922 15.36741475 15.34162306 15.76854619 15.45786178 15.43830455 15.5535093 15.36720996 15.38895904 16.23227101 16.15369056 8.965784285 met186 3.567099567 0.735022048 0.308566757 0.889013418 0.890030531 0.931724542 0.948997009 0.384130064 13.73105257 17.01163299 15.37841235 15.55490418 15.43655943 13.78391529 0 0 0 0 0 0 15.43308485 0.889715356 0.747433302 0 1 0 1 C16H19NO4S 1.757306722 black 0.898711046 0.969046484 1.04880061 0.89654908 0.705412663 0.513262533 0.732113143 0.5335493 0.452159358 0.569877111 0.498664399 0.558016454 0.643572649 0.715038662 0.577930293 0.805877427 0.721091936 0.8958853 23034 1 201 12383 41.557999 73.030151 -1844 " Pentane, 1-(1-ethoxyethoxy)-" C9H20O2 414 764 12.50% 13442-89-2 replib 9547 " Pentane, 1-(1-ethoxyethoxy)-" C9H20O2 414 764 12.50% 13442-89-2 w9n11 86944 " Pentane, 1-(1-ethoxyethoxy)- (CAS)" C9H20O2 413 761 12.50% 13442-89-2 w9n11 86943 met_437 127593 143590 125917 80360 500 62570 44030 42272 41523 55822 45007 44401 48092 42266 42908 76984 72903 500 16.96118966 17.13159575 16.94211355 16.29418994 8.965784285 15.93318348 15.42619922 15.36741475 15.34162306 15.76854619 15.45786178 15.43830455 15.5535093 15.36720996 15.38895904 16.23227101 16.15369056 8.965784285 met437 3.567099567 0.735022048 0.308566757 0.889013418 0.890030531 0.931724542 0.948997009 0.384130064 13.73105257 17.01163299 15.37841235 15.55490418 15.43655943 13.78391529 0 0 0 0 0 0 15.43308485 0.889715356 0.747433302 0 1 0 1 C9H20O2 1.757306722 black 0.191887863 0.400278785 -0.526752605 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.055810734 -0.952450498 -0.89416719 -0.91438692 -0.137437054 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 46001 1 5 3081 10.348 214.981812 106 " 1-Hydroxy-3-(ethoxycarbonyl)-2,2,5,5-tetramethylpyrrolidine Hydrochloride" C11H22ClNO3 995 995 29.00% w9n11 326015 " N-tert-Butyl-2,5-dihydro-3-phenyl-1H-pyrrol-2-one" C14H17NO 984 984 19.90% w9n11 223477 " 3-(1,3-Butadien-2-yl)-3-hydroxy-1-methyl-1,3-dihydro-2H-indol-2-one" C13H13NO2 972 972 13.30% w9n11 223238 met_1000 500 15495 14330 500 4016 3259 10663 10034 7549 1222 500 4680 6780 9632 9272 4068 4370 4778 8.965784285 13.91951513 13.80675099 8.965784285 11.97154355 11.67021364 13.38032577 13.29260922 12.88206983 10.25502857 8.965784285 12.19229281 12.72706956 13.23361968 13.17866485 11.99010396 12.09341756 12.22219114 met1000 14.71861472 0.022561865 -0.485709625 -0.424832955 0.275610475 0.251986772 -0.487848426 -0.083474795 10.86918049 12.23068347 13.18500161 10.47103522 13.04645136 12.10190422 0 0 1 0 0 1 12.20701518 0.890404438 0.057546028 0 1 1 2 C11H22ClNO3 20.7752041 red -1.418631617 0.069726297 0.074406456 -1.031289174 -0.179343668 -0.246496032 0.328943974 0.307573977 0.190313473 -0.585454076 -0.89416719 0.016075989 0.150404845 0.318550389 0.287005083 -0.097518375 -0.081600688 -0.071305321 686 1 12 964 3.245 132.018021 -230 " Benzene, 1,2-difluoro-4-(trifluoromethyl)-" C7H3F5 731 731 92.40% 32137-19-2 mainlib 169240 " Benzene, 1,2-difluoro-4-(trifluoromethyl)-" C7H3F5 730 730 92.40% 32137-19-2 w9n11 134566 " 5-ETHYL-4,6-DIMETHYL-2-(METHYLTHIO)PYRIMIDINE" C9H14N2S 622 660 5.99% 65641-64-7 w9n11 135485 met_17 10612 5251 5995 500 500 3139 500 2921 500 721 2454 8595 4018 2046 2510 4426 500 500 13.37340896 12.35837648 12.54954404 8.965784285 8.965784285 11.61608931 8.965784285 11.51224664 8.965784285 9.493855449 11.26091953 13.06928192 11.97226185 10.99859043 11.29347165 12.11178774 8.965784285 8.965784285 met17 6.753246753 0.344270881 -0.771291313 -0.273428142 -0.670944057 -0.211417849 -0.263068463 -0.658538831 9.849219294 12.76044316 9.814605071 11.27468564 11.42144131 10.0144521 0 1 0 0 0 1 11.05712546 0.890757669 0.376199229 0 1 0 1 C7H3F5 40.68351957 black -0.089469654 -0.148556843 -0.095459469 -0.013082766 -0.038789034 0.047680973 -0.929047357 -0.05900683 -0.098814825 0.118419063 -0.89416719 -0.91438692 0.033149668 -0.032443338 -0.914764625 0.139308024 0.084011415 0.058101959 3733 1 43 9378 31.475 157.088089 -458 " Quinoline, 2,6-dimethyl- (CAS)" C11H11N 776 814 39.80% 877-43-0 w9n11 82061 " 4,5-Dihydro-6H-pyrrolo[3,2,1-de][1,5]naphthyridine" C10H10N2 754 789 15.70% w9n11 84127 " N-Octyl-N,N-dimethyl-2-ammonio-1-ethanesulfonate" C12H27NO3S 742 779 10.50% w9n11 366053 met_59 16549 7254 8465 500 500 500 500 1789 500 500 1525 500 500 500 500 500 500 500 14.01445642 12.82456103 13.04729435 8.965784285 8.965784285 8.965784285 8.965784285 10.80493767 8.965784285 8.965784285 10.57459353 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met59 15.68831169 0.015528384 -1.01630962 -0.126726884 -0.736724338 -0.909665007 -0.771237592 -0.949746451 8.965784285 13.29543727 9.578835414 9.502054032 8.965784285 8.965784285 0 0 0 0 0 0 10.06157906 0.891091173 0.048467697 0 1 1 2 C11H11N 4.99088448 red -1.418631617 0.002258386 -0.634740208 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47918 1 10 5786 19.424 266.999176 -278 " 2-{4'-[(3""-Methoxypropoxy)-3'-methyl-1'-oxidopyridin-2'-yl]methylsulfanyl}-1H-benzoimidazole" C18H21N3O3S 838 838 40.80% w9n11 605440 " 4-N-(3'-Bromophenyl)amino-6,7-dimethoxyquinazoline" C16H14BrN3O2 820 820 21.00% w9n11 605200 " Methyl 4,6-O-Benzylidene-2,3-O-thiocarbonyl-?,D-Glc" C15H17ClO6S 815 815 16.90% w9n11 606581 met_1082 4340 2046 2994 500 500 500 500 500 2425 8442 500 500 2435 500 500 500 500 500 12.08347933 10.99859043 11.54785851 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.24376903 13.04336911 8.965784285 8.965784285 11.24970606 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met1082 14.02597403 0.029347362 -1.01630962 -0.606241461 -0.697406758 -0.694582714 -0.533426285 -0.949746451 8.965784285 11.54330942 9.725112534 10.32497923 9.727091542 8.965784285 0 0 0 0 0 0 10.0572554 0.891474257 0.067686255 0 1 1 2 C18H21N3O3S 13.74583896 red -0.555522947 -0.711728566 -0.55147287 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.263552687 0.208275254 -0.89416719 -0.91438692 -0.266975557 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10193 1 28 9857 33.083 71.049217 -1589 Methyltrivinylsilane C7H12Si 563 659 14.50% 18244-95-6 replib 14709 Methyltrivinylsilane C7H12Si 563 659 14.50% 18244-95-6 w9n11 28905 Methyltrivinylsilane C7H12Si 562 658 14.50% 18244-95-6 w9n11 28907 met_157 25212 19860 19790 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 14.62182295 14.277578 14.27248399 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met157 15.65367965 0.015738588 -1.01630962 0.172055668 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 14.39062831 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.05075309 0.892050994 0.048467697 0 1 1 2 C7H12Si 2.147605024 red -0.298973798 -0.209262783 -0.236409999 -0.094293626 -0.128373953 -0.996562187 -0.064300675 -0.114869399 -0.123577487 -0.159098647 -0.094842363 -0.08586165 -0.103222936 0.009027401 -0.012618105 -0.234074796 -0.179316773 -0.203545931 16562 0.992078 34 9857 33.083 71.049217 -702 3E-3'S-gamma.-IRONE C14H22O 586 821 48.40% w9n11 199547 Cyclotridecanone C13H24O 511 513 6.29% 832-10-0 mainlib 38188 Cyclotridecanone C13H24O 511 513 6.29% 832-10-0 w9n11 172774 met_282 25212 19860 19790 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 14.62182295 14.277578 14.27248399 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met282 15.65367965 0.015738588 -1.01630962 0.172055668 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 14.39062831 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.05075309 0.892050994 0.048467697 0 1 1 2 C14H22O 2.147605024 red 0.678239076 0.778698652 0.816764775 0.62653838 0.659442171 0.647786646 0.755675462 0.754488164 0.770089698 0.609050047 0.747423302 0.70048576 0.688941566 0.760455357 0.72967431 0.603565066 0.651982126 0.760951589 8611 1 18 7321 24.573999 91.05394 -298 " ?,?-Diphenylhexane" C18H20 744 925 79.30% w9n11 285348 " Benzene, decyl- (CAS)" C16H26 657 830 6.99% 104-72-3 w9n11 232633 1-(2-Methylphenyl)-3-phenyl-2-propanone C16H16O 654 830 6.17% w9n11 251340 met_132 32456 21613 13957 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 14.98619759 14.39961172 13.76870125 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met132 15.65367965 0.015738588 -1.01630962 0.170034941 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 14.38483685 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 10.0495948 0.89215381 0.048467697 0 1 1 2 C18H20 3.705295992 red -0.412038145 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.020824539 0.02038572 0.199990079 -0.952450498 -0.89416719 -0.180463745 -0.039290726 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 28072 1 148 12573 42.195 99.044823 -1618 2-(p-Methoxyphenyl)-4-(p-chlorophenyl)pyridine C18H14ClNO 452 569 28.60% w9n11 451537 1-( 6'-Chloro-2'-methyl-4'-phenylquinolin-3'-yl)-ethanone C18H14ClNO 449 621 25.30% w9n11 451531 " 2-[2'-(p-Bromophenyl)-2'-aminoethenyl]-4,4-dimethyl-2-oxazoline" C13H15BrN2O 425 521 8.47% w9n11 447434 met_585 67254 60896 6642 500 4045 4045 4662 4387 3942 6776 4086 3528 500 500 3721 6858 5091 5063 16.03733246 15.89405985 12.69740201 8.965784285 11.98192399 11.98192399 12.18673329 12.09901899 11.94471206 12.72621816 11.99647349 11.78463485 8.965784285 8.965784285 11.86147468 12.74357219 12.31373335 12.30577677 met585 10.26839827 0.113794785 -0.455923304 0.301364741 -0.035332046 -0.634322682 -0.011681512 0.014202076 10.97654409 14.87626477 12.07682145 12.16910883 9.931014415 12.45436077 0 0 0 1 0 1 12.30151405 0.892292123 0.162094017 0 1 0 1 C18H14ClNO 2.347311838 black -1.418631617 -1.255579027 -1.266897303 -0.403328432 -0.382151503 0.221253896 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 115 1 6 7927 26.607 105.033508 -142 " 3-(2,6-Dichlorophenyl)-1,3-diphenylpropanone" C21H16Cl2O 988 999 2.52% w9n11 595608 " 1,6-diphenyl-trans-3,4-dibromo-7-oxabicyclo[4.1.0]heptane" C18H16Br2O 987 999 2.43% 102342-19-8 w9n11 684383 " 2-Benzoyl-1-(2'-bromobenzyl)-1,2-dihydroisoquinoline-1-carbonitrile" C24H17BrN2O 987 999 2.43% w9n11 712616 met_4 500 500 2488 26403 20345 500 39622 48830 39191 26677 59032 61205 32340 25449 40642 29443 35575 42622 8.965784285 8.965784285 11.28077077 14.68841424 14.31238666 8.965784285 15.27401408 15.57548016 15.25823476 14.70330881 15.8492096 15.90136189 14.98103206 14.63532135 15.31068378 14.84563706 15.11857614 15.37931067 met4 16.24242424 0.012510264 0.014362181 -1.099895486 0.887224461 0.800599109 0.928700791 0.748641785 12.6555284 9.737446446 15.369243 15.48462677 14.97567906 15.11450795 1 0 0 0 0 1 14.13630065 0.895250371 0.048467697 0 1 1 2 C21H16Cl2O 3.947589281 red 0.630388527 0.791639154 0.790473052 0.760322278 0.695126486 0.582000364 0.532902352 0.305925887 0.312325566 0.572430473 0.42219316 0.194665154 0.415951414 0.526935232 0.468464578 0.402311931 0.453081225 0.296700506 25748 1 90 12752 42.796001 123.045006 -1682 " 3-(1-hydroxyiminoethyl)phenanthro[4,5-bcd]thiophene" C16H11NOS 401 632 19.60% 133088-00-3 w9n11 366897 " 1-(1-hydroxyiminoethyl)phenanthro[4,5-bcd]thiophene" C16H11NOS 380 594 8.31% 133087-99-7 w9n11 366896 " Orthobenzoic acid, tripropyl ester" C16H26O3 376 660 7.02% 6946-85-6 mainlib 106496 met_509 78850 79195 51601 4759 5346 500 500 4527 4551 7780 4803 4096 500 4580 5281 7598 500 7909 16.26682313 16.27312173 15.6551114 12.21644274 12.38424412 8.965784285 8.965784285 12.14433959 12.15196787 12.92555444 12.22972009 12 8.965784285 12.16113188 12.36659543 12.891404 8.965784285 12.94927958 met509 11.63636364 0.070590458 -0.39524886 0.629514288 -0.317931125 -0.281679785 0.049551494 -0.221105918 11.18882372 16.06501876 11.08736392 12.38509151 11.16450386 11.60215595 0 1 0 1 0 2 12.4608268 0.897919849 0.123419445 0 1 0 1 C16H11NOS 2.875151956 black -1.418631617 0.461315339 0.48692423 -1.031289174 0.232816489 -0.996562187 0.124246229 -0.899620229 -0.894633495 0.434144582 0.303493721 0.363028998 0.232162614 0.405307176 0.41896578 0.470589116 0.450790847 0.523352948 15584 1 9 15932 53.464996 133.045715 -890 " (Z)-8-Ethylene-7,9,9-trimethyl-1,4-dioxaspiro[4.5]dec-6-ene" C13H20O2 679 679 35.20% w9n11 204737 Methyl 1-(4-methoxyphenyl)ethenyl carbonate C11H12O4 676 739 31.10% w9n11 203061 " methyl (1b,5aa,6a,9ab)-6-methoxymethyloxy-5a-methyl-3-oxodecahydro-2-benzoxepine-1-carboxylate" C15H24O6 637 833 7.33% w9n11 464567 met_256 500 500 500 500 500 500 2199 1709 500 1738 2284 2907 1671 981 2135 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.10263189 10.73893668 8.965784285 10.76321237 11.15734694 11.50531536 10.70649602 9.938109326 11.06002035 8.965784285 8.965784285 8.965784285 met256 16.65800866 0.010625801 -1.01630962 -1.313702649 -0.539886644 -0.453911839 -0.302561294 -0.949746451 8.965784285 8.965784285 10.26911762 11.14195822 10.56820857 8.965784285 0 0 0 0 0 0 9.982170595 0.89817983 0.048467697 0 1 1 2 C13H20O2 2.488463948 red 0.365036026 0.301027202 0.31814661 0.501786168 0.431152104 0.316882136 0.710850454 0.584424397 0.565071491 0.821520904 0.607250259 0.466818563 0.522137066 0.666382404 0.604892779 0.485248378 0.330889777 0.346568636 29270 1 18 13127 44.054001 275.073761 144 " 3-O-Benzoyl-1,2-isopropylidene-4,5-ethenyl-?L-idofuranose" C16H18O5 959 959 35.50% w9n11 437630 " Methyl 3-(2-oxocyclohexyl)-4-N,N-dimethylaminobenzoate" C16H21NO3 945 945 22.20% 89787-30-4 w9n11 395666 " 2-(p-Methylphenyl)-5-oxo-5,6-dihydroimidazo[1,2-c]quinazoline" C17H13N3O 900 957 4.73% w9n11 395935 met_625 27729 2506 2031 2722 500 500 500 500 500 500 5489 500 3679 15536 500 5109 2230 1725 14.75910797 11.2911707 10.98797452 11.41045135 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.42232762 8.965784285 11.84509796 13.92332749 8.965784285 12.31882522 11.12282799 10.75238065 met625 6.666666667 0.352776156 -0.789220823 -0.384950422 -0.907767027 -0.165910622 -0.599997824 -0.277112271 9.780673307 12.3460844 8.965784285 10.1179654 11.57806991 11.39801129 0 1 0 0 0 1 10.88118306 0.898861204 0.383945134 0 1 0 1 C16H18O5 6.244013137 black -1.418631617 0.648849746 -1.266897303 -1.031289174 0.424030186 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 8147 0.780565 147 12677 42.543999 81.069954 -374 " Dibenz[a,j]anthracene, 1,2,3,4,8,9-hexahydro- (CAS)" C22H20 540 575 88.50% 16310-69-3 w9n11 422928 Octadecanoic acid (CAS) C18H36O2 419 419 4.51% 57-11-4 w9n11 422237 Octadecanoic acid (CAS) C18H36O2 384 466 4.51% 57-11-4 w9n11 422235 met_121 47434 500 500 500 500 500 8010 500 500 11731 500 500 500 500 500 500 500 500 15.53363391 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.96758653 8.965784285 8.965784285 13.51803838 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met121 10.71861472 0.097472121 -1.01630962 -0.70761729 -0.527642044 -0.909665007 -0.488386483 -0.949746451 8.965784285 11.15506749 10.29971837 10.48320232 8.965784285 8.965784285 0 0 0 0 0 0 9.973911349 0.898923599 0.146749694 0 1 0 1 C22H20 1.905555564 black -1.418631617 -1.255579027 -0.517448865 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29459 0.986659 158 13165 44.181004 81.070045 -314 " 7,9-Dimethoxy-2-phenyl-4-oxo-4H-pyrrolo[3,2,1-ij]quinoline" C19H15NO3 572 713 94.40% w9n11 479148 Diacetylhexadellin B C25H27Br4N3O7 441 505 3.84% 121135-02-2 w9n11 815447 " 2,3,4,5-tetrachlorobicyclo[4.4.1]undeca-1,3,5,7,9-pentaene" C11H6Cl4 384 591 0.72% 126703-77-3 w9n11 402195 met_637 25816 500 500 500 500 500 6536 500 500 22945 500 500 500 500 500 500 500 500 14.65597786 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.67419227 8.965784285 8.965784285 14.48589219 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met637 11.15151515 0.083805041 -1.01630962 -0.788607951 -0.555511109 -0.909665007 -0.396550026 -0.949746451 8.965784285 10.86251548 10.20192028 10.80582025 8.965784285 8.965784285 0 0 0 0 0 0 9.960364916 0.900146165 0.137896733 0 0 0 0 C19H15NO3 1.834952528 black 0.170712707 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 0.095818572 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 21511 0.978005 223 13053 43.806004 99.205315 -1844 " (6,8,8-Trimethyl-1,4-dioxaspiro[4.5]dec-7-yl)ethanal" C13H22O3 398 940 13.60% w9n11 255601 " cis-4,4-(Ethylenedioxy)cyclohexanespro-4'-[3'-(ethoxycarbonyl)-2'-ethyl-4'-butanolide]" C16H24O6 398 906 13.60% w9n11 496435 " trans-4,4-(Ethylenedioxy)cyclohexanespro-4'-[3'-(ethoxycarbonyl)-2'-ethyl-4'-butanolide]" C16H24O6 393 864 10.90% w9n11 496434 met_401 84232 46045 35628 958 500 500 500 500 500 500 500 500 500 500 500 500 500 500 16.3620808 15.49075688 15.12072388 9.903881846 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met401 10.97835498 0.089047706 -0.929168328 0.519179383 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.278483472 15.65785385 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 10.3041982 0.900456619 0.137896733 0 0 0 0 C13H22O3 2.264651097 black -1.418631617 -1.255579027 -1.266897303 0.691359493 0.618612541 0.653693513 -0.929047357 -0.315323502 -0.894633495 0.028561184 0.002459378 0.090891599 -0.085577664 -0.108793343 -0.152232794 0.015289713 0.213597195 0.188497898 27344 1 74 13053 43.806004 99.205315 -589 " 5,6-DIHYDRO-11-METHYL-6-OXOBENZO(A)PYRANO(4,3-B)INDOLE" C16H11NO2 573 757 70.30% 59050-52-1 w9n11 321119 N-METHYL-HAPLOBUNGINE C13H15NO4 485 603 6.14% w9n11 320458 " 3-Ethoxy-1-morpholino-4,5,6,7-tetrahydro-7aH-indene" C15H23NO2 476 597 4.45% w9n11 321022 met_565 84232 46045 35628 958 500 500 500 500 500 500 500 500 500 500 500 500 500 500 16.3620808 15.49075688 15.12072388 9.903881846 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met565 10.97835498 0.089047706 -0.929168328 0.519179383 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.278483472 15.65785385 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 10.3041982 0.900456619 0.137896733 0 0 0 0 C16H11NO2 2.264651097 black -1.418631617 -0.832315944 -1.266897303 -1.031289174 -1.021077498 -0.934425224 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 38959 1 15 7552 25.348999 105.990425 -328 (METHYLTHIO)ACETIC ACID C3H6O2S 840 908 13.60% 2444-37-3 w9n11 13949 (METHYLTHIO)ACETIC ACID C3H6O2S 837 906 13.60% 2444-37-3 w9n11 13950 (METHYLTHIO)ACETIC ACID C3H6O2S 836 905 13.60% 2444-37-3 w9n11 13951 met_866 1124 3329 3039 7700 6584 6428 31608 51450 32431 8773 65642 88634 11673 14510 47768 21568 31952 48318 10.13442632 11.70087316 11.56938096 12.91064273 12.68474862 12.65015421 14.94800213 15.65088346 14.98508589 13.09885455 16.00233158 16.4355726 13.51088777 13.8247599 15.54375685 14.39660478 14.96361862 15.56027312 met866 16.38095238 0.011848925 0.03790422 -0.721484724 0.838045751 0.607043532 0.842002103 0.709415367 12.74851519 11.13489348 15.19465716 15.17891958 14.29313484 14.97349884 1 0 0 0 0 1 14.15502078 0.900635569 0.048467697 0 0 1 1 C3H6O2S 4.18124696 black 0.603345875 0.572199581 0.579536283 0.640343051 0.846288646 0.768051602 1.053915534 1.081217022 0.965559635 1.116833157 0.885988598 0.725199365 1.067512251 0.98408667 1.018620107 0.723945021 0.679221763 0.720273993 36382 1 11 6694 22.469999 90.966911 -194 " Benzene, [(methylthio)methyl]- (CAS)" C8H10S 812 889 41.30% 766-92-7 w9n11 47298 " Carbonotrithioic acid, dimethyl ester" C3H6S3 812 834 41.30% 2314-48-9 replib 13589 " Carbonotrithioic acid, dimethyl ester (CAS)" C3H6S3 810 833 41.30% 2314-48-9 w9n11 46189 met_833 2908 1890 500 2434 2658 5851 8212 10008 9059 7428 12034 58400 7200 5965 11921 25107 23869 14396 11.50581155 10.88417052 8.965784285 11.24911345 11.37612539 12.5144675 13.00351791 13.28886607 13.14513609 12.8587581 13.55482864 15.83368075 12.81378119 12.54230642 13.54121764 14.61580203 14.54285051 13.81338039 met833 16.48484848 0.011375146 -0.251137607 -0.908227669 0.263762792 0.228723746 0.534538463 0.530814126 11.71323545 10.45192212 13.14584002 14.0824225 12.96576842 14.32401097 1 0 0 0 0 1 12.99399281 0.901434657 0.048467697 0 0 1 1 C8H10S 4.048371831 black -1.059758517 -0.921875037 -0.846011905 0.062892567 0.199724904 1.513708768 -0.929047357 -0.899620229 -0.804171321 -0.215794249 0.049140205 -0.029342205 -0.676288023 -0.724929168 -0.662925358 -0.937350513 0.080873375 0.0791174 26474 1 14 13498 45.299 81.069946 224 (Z)-2-Chlorocycloutridec-1-enecarbaldehydyde C14H23ClO 851 851 66.80% w9n11 301387 " 4-Chloro-5,5-difluoro-3-methyl-2-phenyl-2-cyclopenten-1-one" C12H9ClF2O 821 821 18.60% w9n11 300110 " 1,10-dioxo-9-chloro-dihydro-anthracene" C14H7ClO2 814 814 14.20% 129973-21-3 w9n11 301040 met_543 29215 500 500 500 500 500 7531 500 500 14690 500 500 500 500 500 500 500 500 14.83442167 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.87862573 8.965784285 8.965784285 13.84254678 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met543 11.15151515 0.083805041 -1.01630962 -0.772141042 -0.536092292 -0.909665007 -0.457594951 -0.949746451 8.965784285 10.92199675 10.27006477 10.59137178 8.965784285 8.965784285 0 0 0 0 0 0 9.943000373 0.901718189 0.137896733 0 0 0 0 C14H23ClO 1.789663039 black -0.065721706 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.227149428 -0.899620229 -0.894633495 0.113301517 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30311 1 52 13470 45.205002 167.035538 -427 " 1-(2'-Carboxy-4'-methyoxyphenyl)-6,7-dimethoxyisoquinoline" C19H17NO5 577 577 90.80% 88741-63-3 w9n11 562740 " 7,8-dihydro-6-hydroxy-4-methoxy-5,9(10H),12-naphthacenetrione" C19H14O5 467 521 5.81% 77219-86-4 w9n11 522890 " 11,12-Dimethoxybenzo[g]chrysene" C24H18O2 425 425 1.30% w9n11 561796 met_680 368962 500 500 500 3859 500 1247 3000 5716 500 5113 8999 2689 500 500 500 7792 500 18.49311271 8.965784285 8.965784285 8.965784285 11.91401133 8.965784285 10.28424575 11.55074679 12.4807902 8.965784285 12.31995431 13.13554898 11.39285404 8.965784285 8.965784285 8.965784285 12.92777796 8.965784285 met680 5.523809524 0.478583684 -0.741102124 -0.434514696 -0.217532042 -0.681102132 -0.208658721 -0.585258548 9.948526633 12.14156043 11.43859425 11.47376252 9.774807536 10.28644884 0 0 0 1 0 1 11.02303472 0.902521573 0.512127062 0 0 0 0 C19H17NO5 3.695067595 black 0.621323335 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 24164 0.901323 102 12155 40.792999 57.07021 -471 " 3-ISOPROPYLIDENE-4-METHYL-1,2-BIS(METHOXYCARBONYL)CYCLOBUTENE" C12H16O4 596 714 85.10% 68930-31-4 w9n11 248942 3-Amino-2-thioformylbenzo[b]thiophene C9H7NS2 504 778 7.12% w9n11 162068 5-Acetylbicyclo[4.4.0]dec-1(6)-en-2-one C12H16O2 435 719 1.05% w9n11 160706 met_469 43838 123611 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 15.41989436 16.91544761 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met469 9.108225108 0.16758243 -1.01630962 -0.00917074 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 13.76704208 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.926035845 0.90325931 0.197886007 0 0 0 0 C12H16O4 1.399019719 black 0.901531945 0.862832859 0.825321383 0.881543105 0.874361227 0.69451184 0.586385578 0.565262233 0.439930244 0.81186812 0.637974264 0.450777673 0.430056355 0.717489252 0.743767073 0.872161986 0.814126825 0.882633193 338 1 32 6517 21.876001 55.018082 -1187 " 2-Octenoic acid, methyl ester, (E)-" C9H16O2 604 670 12.10% 7367-81-9 replib 4775 " 2-Octenoic acid, methyl ester, (E)-" C9H16O2 604 670 12.10% 7367-81-9 w9n11 79519 " 4-Octenoic acid, methyl ester, (Z)- (CAS)" C9H16O2 598 669 9.52% 21063-71-8 w9n11 79536 met_7 20654 14258 13326 500 9262 500 500 500 500 9244 500 7572 27790 10087 10769 500 500 500 14.33413359 13.79948401 13.70195618 8.965784285 13.17710804 8.965784285 8.965784285 8.965784285 8.965784285 13.17430154 8.965784285 12.8864587 14.76227821 13.30020954 13.39459667 8.965784285 8.965784285 8.965784285 met7 14.85714286 0.021397402 -0.623196115 0.050178877 -0.907767027 0.470527473 -0.144120213 -0.949746451 10.36955887 13.94519126 8.965784285 11.67551484 13.81902814 8.965784285 0 1 0 0 1 2 11.47426056 0.903723496 0.05535748 0 0 1 1 C9H16O2 2.514997234 black -0.381733374 -0.368465503 -0.479908019 -0.295931538 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.452351438 -0.526865752 -0.902007961 -0.914764625 -0.498823379 -0.21131331 -0.967098111 1623 1 65 10410 34.938 59.038731 -1774 Muscone C16H30O 467 499 8.26% 541-91-3 w9n11 291162 Germacyclopent-3-ene C4H8Ge 456 590 5.67% w9n11 35840 Germacyclopent-3-ene C4H8Ge 456 590 5.67% mainlib 73366 met_33 17077 13604 9697 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 14.05976693 13.73174329 13.24332277 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met33 15.65367965 0.015738588 -1.01630962 -0.023539291 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 13.67827766 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.90828296 0.904877699 0.048467697 0 0 1 1 C16H30O 1.689814271 black -1.418631617 2.371028912 1.759135839 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 1.206676761 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 27717 1 114 14037 47.106998 261.114166 -1230 " 1-Butyl-1-phenyl-2,2-bis(ethoxycarbonyl)ethane" C18H26O4 566 775 36.80% w9n11 481543 " Phenol, 2,6-diphenyl-4-nitro-" C18H13NO3 556 616 25.90% 2423-73-6 mainlib 222777 " Phenol, 2,6-diphenyl-4-nitro-" C18H13NO3 556 616 25.90% 2423-73-6 w9n11 440791 met_573 500 131620 30903 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 17.0060192 14.91545928 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met573 9.108225108 0.16758243 -1.01630962 -0.047183901 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 13.62908759 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.898444945 0.905777052 0.197886007 0 0 0 0 C18H26O4 5.543001615 black -1.418631617 -1.255579027 -1.266897303 -0.03615683 -1.021077498 -0.996562187 0.186631409 0.008081528 -0.201965817 -0.274121431 -0.89416719 -0.91438692 -0.912222436 -0.194901122 -0.005871325 -0.937350513 -0.944790729 -0.967098111 7737 1 41 9514 31.932001 71.084808 -1589 Phytol C20H40O 564 639 14.50% 150-86-7 replib 9127 Phytol C20H40O 564 639 14.50% 150-86-7 w9n11 455615 " 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, [R-[R*,R*-(E)]]- (CAS)" C20H40O 564 639 14.50% 150-86-7 w9n11 455617 met_111 18400 9926 7513 1232 500 500 949 500 500 500 500 4550 6064 500 500 500 500 500 14.16741815 13.27699674 12.87517339 10.26678654 8.965784285 8.965784285 9.890264277 8.965784285 8.965784285 8.965784285 8.965784285 12.15165083 12.56605404 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met111 9.246753247 0.160169008 -0.895457565 -0.088160465 -0.819952107 -0.570619124 -0.614087355 -0.949746451 9.399451703 13.43986276 9.273944282 10.0277398 10.1658742 8.965784285 0 1 0 0 1 2 10.37464107 0.906002593 0.197886007 0 0 0 0 C20H40O 2.226130708 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.896538217 -0.929047357 -0.899620229 -0.894633495 -0.060918178 -0.025061009 0.433344121 0.652386333 0.43761092 0.405210332 -0.28119253 -0.272585851 -0.328844114 13505 0.961846 69 9287 31.169998 129.090744 -1709 Tetrahydroactinidiolide C11H18O2 477 678 7.58% 16778-27-1 w9n11 136442 " 4-Heptanol, 3,4-dimethyl-" C9H20O 467 541 5.35% 5406-10-0 w9n11 57980 " 4-Heptanol, 3,4-dimethyl- (CAS)" C9H20O 467 541 5.35% 5406-10-0 w9n11 57981 met_224 17816 10844 8384 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 14.12088584 13.4046094 13.033423 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met224 15.65367965 0.015738588 -1.01630962 -0.066458542 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 13.51963941 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.876555311 0.907784547 0.048467697 0 0 1 1 C11H18O2 4.141506329 black -0.483548473 -0.457140296 -0.501936163 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 44530 1 90 9543 32.028999 205.158646 -113 (Z)-3-(4-Methylphenyl)-3-(pyridin-3-yl)-2-propenenitrile C15H12N2 809 885 80.00% w9n11 237768 " 2,2-Dimethyl-1,2-dihydrocyclopentafluorene" C17H16 681 887 3.43% w9n11 238885 3-(Dimethylphenylsilyl)-2-methylpropionamide C12H19NOSi 680 867 3.29% w9n11 239955 met_974 35554 37643 62619 7697 8929 7459 14552 14822 12261 8040 11999 20058 19820 21459 40806 11687 15481 22861 15.11772426 15.20009399 15.93431285 12.91008053 13.12428289 12.86476651 13.82892983 13.85545251 13.58178903 12.97297979 13.55062656 14.29189014 14.27466934 14.38929523 15.31649368 13.51261702 13.91821105 14.48060089 met974 14.73593074 0.022413071 0.098721818 0.453569683 0.435183037 0.711178041 0.396779581 0.432415254 12.96637665 15.41737703 13.75539046 13.60516549 14.66015275 13.97047632 0 0 0 0 0 0 14.28171241 0.907900697 0.057436806 0 0 1 1 C15H12N2 6.405402991 black 0.726615798 0.835409316 0.89650324 1.104075366 1.197770451 1.206331247 1.299512659 1.235813208 1.169916417 1.05642541 1.12292929 1.051632662 1.11626939 1.195498028 1.210519806 1.165625141 1.270868878 1.216819075 17070 1 279 12811 42.993999 185.083221 -740 5-Methyl-2-styrylbenzo[b]thiophene C17H14S 520 822 61.60% 84258-73-1 w9n11 325259 " 6-Methyl-2-(4-pyridyl)-8H-pyrano[3,2-g]benzoxazol-8-one" C16H10N2O3 460 776 10.90% w9n11 403729 " tricarbonyl[4,4,5-trimethyl-3,4-dihydrophenol] iron complexe" C12H14FeO4 456 901 9.23% 97286-56-1 w9n11 402432 met_296 27636 34501 31349 6437 500 3882 5288 4201 4733 5203 5085 500 2547 3764 500 5582 3787 7790 14.7542612 15.07435056 14.9361318 12.65217275 8.965784285 11.9225844 12.36850646 12.03651707 12.20853921 12.34512799 12.31203206 8.965784285 11.31458324 11.87805091 8.965784285 12.44656641 11.88683971 12.92740761 met296 11.74025974 0.068020556 -0.400521955 0.316625563 0.00048467 -0.410846675 -0.28956474 0.004438101 11.18018048 14.92158119 12.20452091 11.20764811 10.71947281 12.42027124 0 0 0 1 0 1 12.29469885 0.909349681 0.120088408 0 0 0 0 C17H14S 4.304861732 black 0.672531718 0.676621622 0.670092419 0.669623412 0.665167259 0.610561029 0.622909201 0.600222191 0.507294973 -0.952450498 -0.89416719 0.609479758 0.615946093 -0.902007961 0.594722473 0.744832669 0.715998985 0.728772031 21629 0.999329 136 12811 42.993999 185.083221 -1647 " Pyrano[3,4-b]indol-3-one" C11H7NO2 515 873 23.50% 4375-21-7 w9n11 143725 Tributyl ester of 3-acetyl-citric acid C20H34O8 503 943 15.70% w9n11 678959 " 9-Methyl-9-phenyl-4,5-(1',3'-butadiene-1',4'-diyl)-5H,7H-1,2,4-triazolo[1,5-c]-(1,3)-benzoxazepin-7-one" C18H15N3O2 499 872 13.20% w9n11 478924 met_406 27636 34501 31349 6437 500 3882 5288 4201 4733 5203 5085 500 2547 3764 500 5582 3787 7790 14.7542612 15.07435056 14.9361318 12.65217275 8.965784285 11.9225844 12.36850646 12.03651707 12.20853921 12.34512799 12.31203206 8.965784285 11.31458324 11.87805091 8.965784285 12.44656641 11.88683971 12.92740761 met406 11.74025974 0.068020556 -0.400521955 0.316625563 0.00048467 -0.410846675 -0.28956474 0.004438101 11.18018048 14.92158119 12.20452091 11.20764811 10.71947281 12.42027124 0 0 0 1 0 1 12.29469885 0.909349681 0.120088408 0 0 0 0 C11H7NO2 4.304861732 black -1.418631617 0.364292564 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 16178 1 17 8847 29.694 71.049126 -871 17-Acetoxy-16?-ent-kauran-19-ioc acid C22H34O4 577 826 30.70% w9n11 612186 (3-Fluoropyridin-2-yl)-[5-hydroxy-1-(4-methoxybenzyl)-1H-pyrazol-4-yl]methanone C17H14FN3O3 575 915 28.30% w9n11 534530 Ethyl 2-[2'-(phenylcarbamoy)phenoxy]-butanoate C19H21NO4 559 889 16.30% w9n11 535203 met_268 15207 9260 9628 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.89244795 13.17679648 13.23302043 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met268 15.65367965 0.015738588 -1.01630962 -0.089420662 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 13.43408828 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.859445085 0.909359929 0.048467697 0 0 1 1 C22H34O4 2.39270984 black -0.222740308 -0.248046387 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 0.110791908 -0.494217471 0.050664751 -0.91438692 -0.015669419 0.098675911 -0.914764625 -0.824911786 -0.944790729 -0.967098111 47096 1 12 5820 19.538 73.029816 -623 N-Ethyl-4-trimethylsilylmethylbenzenesulfonamide C12H21NO2SSi 749 868 36.60% w9n11 383814 " 7-Chloro-4-phenyl-1,2,3,4-tetrahydronaphth-1-one oxime" C16H14ClNO 714 844 9.18% w9n11 384585 " 10-Hydroxy-5-trimethylsilyl-8,8a,9,10-tetrahydrophenanthrene-6(7H)-one" C17H22O2Si 704 817 6.48% w9n11 427573 met_1035 129254 26343 500 45801 500 26566 36456 30428 37020 32521 44903 22628 18768 64337 500 51385 33241 26078 16.9798494 14.68513203 8.965784285 15.48309148 8.965784285 14.6972934 15.15386866 14.89311189 15.17601727 14.989084 15.45452422 14.46582146 14.1959873 15.97336105 8.965784285 15.64905966 15.02067616 14.67054561 met1035 4.675324675 0.586076726 0.11896568 -0.06411426 0.80475889 0.250907881 0.781245302 0.749013113 13.04872305 13.54358857 15.07433261 14.96980989 13.04504421 15.11342714 0 0 0 1 0 1 14.34924048 0.909366811 0.618003085 0 0 0 0 C12H21NO2SSi 3.737834783 black 0.799997528 0.274556995 -1.266897303 0.784918198 -1.021077498 0.59305634 0.834342231 0.754117937 0.825816502 0.76214267 0.909875382 0.671717854 0.565399176 1.102089092 -0.914764625 0.918547685 0.726288295 0.60220336 32090 1 13 5271 17.695999 60.020767 -388 Hexanoic acid (CAS) C6H12O2 802 956 61.60% 142-62-1 w9n11 22044 Hexanoic acid (CAS) C6H12O2 789 940 61.60% 142-62-1 w9n11 22045 Hexanoic acid (CAS) C6H12O2 788 939 61.60% 142-62-1 w9n11 22043 met_765 43959 29820 32589 13709 40014 500 10317 9009 9969 19907 10464 16413 5486 18488 20342 17071 15326 10394 15.42387095 14.86399264 14.99209746 13.74283572 15.28821723 8.965784285 13.3327359 13.13715126 13.28323308 14.2809882 13.35314683 14.00255134 12.42153891 14.17430154 14.31217391 14.05925995 13.90369359 13.34346334 met765 8 0.238103306 0.017616611 0.364826952 0.293677655 0.420671344 0.4747774 0.377409021 12.66561241 15.09332035 13.25104008 13.87889546 13.63600479 13.76880563 0 0 0 0 0 0 13.92561326 0.909519184 0.268020751 0 0 0 0 C6H12O2 3.391770479 black 0.096220434 -0.016121186 -0.003447193 -1.031289174 -1.021077498 -0.996562187 -0.250306334 -0.333447462 -0.252980768 0.007535829 -0.246369382 -0.253192829 -0.912222436 -0.902007961 -0.914764625 -0.214877832 -0.138718904 -0.326783294 21460 1 145 12473 41.860001 113.097366 -1647 7-Tridecanone (CAS) C13H26O 543 724 16.10% 462-18-0 w9n11 177971 " 5-Oxohexanethioic acid, S-t-butyl ester" C10H18O2S 525 744 8.31% mainlib 90034 " 5-Oxohexanethioic acid, S-t-butyl ester" C10H18O2S 525 744 8.31% w9n11 185773 met_400 617031 205788 195872 500 9128 3501 6649 1759 7811 6936 500 500 500 500 5756 10413 4113 500 19.23498345 17.65079933 17.57955165 8.965784285 13.15608308 11.77355135 12.69892166 10.78053977 12.93129155 12.75988818 8.965784285 8.965784285 8.965784285 8.965784285 12.49085088 13.34609815 12.00597536 8.965784285 met400 9.489177489 0.147878161 -0.365583199 1.204014994 -0.018194074 -0.574477228 -0.560324857 -0.264600074 11.2984729 18.15511148 12.13691766 10.23048558 10.14080648 11.43928593 0 0 1 1 0 2 12.42052143 0.909661721 0.197413702 0 0 0 0 C13H26O 2.701800365 black -1.418631617 -1.255579027 -0.625475813 0.563461911 0.476186818 -0.996562187 0.868579514 0.944500269 0.848593599 0.680793874 1.019608434 1.085700065 0.787187719 0.719423085 0.895186522 0.695442924 0.753307538 0.797174892 8812 1 57 10151 34.069 121.032692 -714 " 5-hydroxycarbonyltetracyclo[3.3.2.0(1,6)]undecane" C12H18O2 613 784 69.20% 100020-88-0 w9n11 166238 (Z)-Ethyl 2-fluoro-3-phenylpropenoate C11H11FO2 562 562 13.90% w9n11 165026 Ethyl 3-(1'-oxidopyrimidin-2'-yl)propenoate C9H10N2O3 554 943 10.40% w9n11 164364 met_139 17244 9742 7772 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 14.07380685 13.25000227 12.92407019 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met139 15.65367965 0.015738588 -1.01630962 -0.094690311 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 13.41595977 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.855819381 0.909694459 0.048467697 0 0 1 1 C12H18O2 3.55257542 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.582002001 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 40068 1 24 6239 20.944 69.069733 -1051 (E)-2-(1'-PROPENYL)TOLUENE C10H12 541 686 34.50% 2077-34-1 w9n11 39574 " 3-hydroxy-2,2-dimethylnonanitrile" C11H21NO 492 838 7.09% 138785-89-4 w9n11 138928 " 1,2-Diazabicyclo[2.2.2]octene-3-one, 2-chloro-" C6H9ClN2O 481 547 4.86% 97812-34-5 mainlib 19272 met_895 21356 20500 3881 500 20526 20610 22494 24543 38641 15107 19482 23648 25668 22306 22654 8818 500 10668 14.38235383 14.32333629 11.92221272 8.965784285 14.32516489 14.33105688 14.45725261 14.58302399 15.23784481 13.88292957 14.24985417 14.52943055 14.64768327 14.44514421 14.46747819 13.10623576 8.965784285 13.38100211 met895 13.95670996 0.030123494 -0.0200141 -0.06302801 0.715459455 0.670899444 0.570757045 -0.161633186 12.54066869 13.54263428 14.7593738 14.2207381 14.52010189 11.81767405 0 0 0 0 1 1 13.77210442 0.910584781 0.06903566 0 0 1 1 C10H12 3.297829116 black 1.561685236 1.632010555 1.704870255 1.23268192 1.069435897 1.258098158 1.468096277 1.486725066 1.405756329 1.215806867 1.578840918 1.098610191 1.389087733 1.338702741 1.473839527 1.452332208 1.340684089 1.351814872 38010 1 14 9231 30.982 102.03215 -431 " 1,4,7,10-Tetraoxacyclododecan-2-one" C8H14O5 610 795 78.60% 77055-61-9 w9n11 154131 " 1,4,7,10-Tetraoxacyclododecan-2-one" C8H14O5 526 654 78.60% 77055-61-9 mainlib 418 " 1,4,7,10-Tetraoxacyclododecan-2-one" C8H14O5 526 654 78.60% 77055-61-9 w9n11 154130 met_863 2566 1705 500 822 500 670 1176 1270 1141 1917 1441 1198 1597 1495 1499 990 996 500 11.32530546 10.73555602 8.965784285 9.682994584 8.965784285 9.388017285 10.19967234 10.31061278 10.15608308 10.90463462 10.49285462 10.22641219 10.6411486 10.54592977 10.54978467 9.951284715 9.960001932 8.965784285 met863 16.81385281 0.009992267 -0.910651818 -0.938138169 -0.555573803 -0.45063898 -0.473661404 -0.767060159 9.345598718 10.34221525 10.22212273 10.54130048 10.57895434 9.625690311 0 0 0 0 0 0 10.26205662 0.910694519 0.048467697 0 0 1 1 C8H14O5 3.2932719 black 1.020589304 0.539115335 0.443224779 0.259054324 0.207445128 0.187733035 -0.929047357 -0.899620229 -0.506030786 -0.952450498 -0.89416719 -0.614921929 -0.912222436 -0.902007961 -0.172602578 -0.937350513 -0.046811402 -0.967098111 12090 1 15 7344 24.651001 77.038467 -163 " 2-(1-methyl-2-anti-hydroxy-2-methyl-4-methyl-3-pentenyl)methylene)-1,3-dithiacyclohexane" C13H22OS2 715 787 94.90% 106501-39-7 w9n11 346180 3-Phenylthiocyclopentanone C11H12OS 563 700 2.58% 75717-34-9 w9n11 159442 Ethyl 2-oxo-1-phenylsulfinyl-8-azabicyclo[3.1.0]hexane-8-carboxylate C16H19NO4S 486 884 0.31% w9n11 519928 met_201 13346 500 7317 500 500 500 500 500 500 500 500 2371 500 500 500 500 2518 500 13.70411979 8.965784285 12.83703654 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.21127995 8.965784285 8.965784285 8.965784285 8.965784285 11.29806257 8.965784285 met201 6.683982684 0.351063207 -1.01630962 -0.518905506 -0.907767027 -0.909665007 -0.704482304 -0.735185982 8.965784285 11.83564687 8.965784285 9.714282839 8.965784285 9.743210379 0 0 0 0 0 0 9.844941732 0.910699578 0.382464841 0 0 0 0 C13H22OS2 3.125165871 black -0.419365573 -0.429932524 -0.599356462 -0.407055779 -1.021077498 -0.593250443 -0.285190062 -0.899620229 -0.894633495 -0.274751788 -0.89416719 -0.590534212 -0.232796261 -0.618086093 -0.227653537 -0.201507241 -0.944790729 -0.967098111 10677 0.969893 94 11130 37.354 163.112289 101 " Ethyl 3-bromo-4,7-dimethoxyindole-2-carboxylate" C13H14BrNO4 828 854 35.30% w9n11 534077 " Ethyl 7-bromo-4,6-dimethoxyindole-2-carboxylate" C13H14BrNO4 827 853 33.90% w9n11 534075 " Ethyl 3-bromo-4,6-dimethoxyindole-2-carboxylate" C13H14BrNO4 819 845 25.30% w9n11 534076 met_170 9673 6768 7010 500 3540 3505 2191 2414 1920 4612 2962 2120 3446 3329 2481 6120 4533 5220 13.23974768 12.72451385 12.77519873 8.965784285 11.78953364 11.77519873 11.09737377 11.23720996 10.9068906 12.1711768 11.53235593 11.04984855 11.75070699 11.70087316 11.27670602 12.57931594 12.14625045 12.34983409 met170 15.29004329 0.018116902 -0.492993886 -0.232269768 -0.31479504 -0.166927766 -0.177992645 -0.012370106 10.84350555 12.91315342 11.08049144 11.58446042 11.57609539 12.35846682 0 0 0 0 0 0 11.9025335 0.911024998 0.051276037 0 0 1 1 C13H14BrNO4 4.36666191 black 0.39964972 -1.255579027 0.29847755 -0.84687643 0.051434853 0.072609683 0.048159854 -0.899620229 -0.894633495 0.352294555 -0.89416719 0.026696015 -0.045367733 -0.902007961 -0.009595734 0.122150827 -0.944790729 -0.967098111 25477 1 65 13873 46.556999 121.066498 -830 3(5)-(4'-Methoxyphenyl)- 4-nitroso-5(3)-phenylaminopyrazole C16H14N4O2 607 734 68.20% w9n11 448195 3-Hydroxyphenylmethyl-4-benzoylthiophene C18H14O2S 578 696 19.30% w9n11 448971 " 2,3-Isopropylidenedioxy-2,3,3a,10a-tetrahydrofuran[4,5-b][1,2]oxazolo[ef]oxepanocyclohexane isomer" C15H21NO5 530 530 4.00% w9n11 451013 met_494 32293 500 500 500 500 500 500 500 500 500 500 6778 4822 500 500 500 500 500 14.97893385 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.72664392 12.23541594 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met494 8.935064935 0.177263043 -1.01630962 -0.758805366 -0.907767027 -0.601756093 -0.558815044 -0.949746451 8.965784285 10.97016747 8.965784285 10.21940416 10.0556615 8.965784285 0 0 0 0 0 0 9.835360342 0.911586762 0.204854093 0 0 0 0 C16H14N4O2 2.600393079 black -0.675485501 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 28396 1 30 12948 43.452999 123.045494 -937 2-[1-Chloro-1-(4-nitrophenyl)methyl]-2-cyclohexen-1-one C13H12ClNO3 503 601 75.20% w9n11 366120 " (3a?,4?,8a?)-(+-)-3,3a,4,5,8,8a-Hexahydro-3a,4-dihydroxy-8a-methyl-7-(4-methylphenyl)-1-(2H)-azulenone" C18H22O3 453 453 15.30% w9n11 427840 tert-butyl exo-3-(5-chloro-2-hydroxyphenyl)bicyclo[2.2.1]heptane-endo-2-carboxylate C18H23ClO3 405 543 3.17% 110614-32-9 w9n11 522638 met_600 95631 107516 70882 7435 4015 500 500 5970 3987 9684 5263 500 4069 4141 500 8904 500 7298 16.54519074 16.71419184 16.11313169 12.86011703 11.97118427 8.965784285 8.965784285 12.54351522 11.96108789 13.24138736 12.36166968 8.965784285 11.99045857 12.01576349 8.965784285 13.12023788 8.965784285 12.83328544 met600 9.142857143 0.165701856 -0.374014794 0.736838159 -0.298434275 -0.334069763 -0.199921449 -0.2105602 11.26569519 16.45750476 11.1567958 11.52294711 10.99066878 11.6397692 0 1 0 1 0 2 12.35353713 0.911940854 0.197886007 0 0 0 0 C13H12ClNO3 2.83169164 black 0.875892569 0.843616537 0.791620195 -0.348990203 0.912071901 -0.996562187 -0.304527953 -0.145696178 -0.894633495 0.86025515 -0.89416719 0.947290437 -0.912222436 1.010456725 0.903804097 0.728769397 -0.944790729 -0.967098111 279 1 20 1787 6.007 86.03569 -907 " 2-{[(4,5-Dimethyl-2-methylene-4-hexenyl)oxy]methyl}-4,5-dimethyl-1,4-hexadiene" C18H30O 595 749 53.90% w9n11 359706 " 1-(2',6'-Dimethylphenoxy)-2-phenyl-1-(deuteriooxy)ethane" C16H17DO2 575 575 24.50% w9n11 302514 (endo)-3-Methylene-2-[2'-methylpropyl-2'-sulfonyl)-7-oxabicyclo[2.2.1]hept-5-ene C11H16O3S 528 798 5.13% w9n11 260014 met_5 7230 5167 6619 500 500 1583 500 500 500 2868 500 3556 1607 500 8615 500 500 500 12.81977993 12.33511117 12.69239756 8.965784285 8.965784285 10.62844554 8.965784285 8.965784285 8.965784285 11.48582931 8.965784285 11.79603961 10.65015421 8.965784285 13.07263508 8.965784285 8.965784285 8.965784285 met5 13.57575758 0.034751393 -0.862598088 -0.313398515 -0.907767027 -0.360536067 -0.409152398 -0.949746451 9.520004703 12.61576289 8.965784285 10.74921773 10.89619119 8.965784285 0 1 0 0 1 2 10.43854808 0.91200468 0.074447649 0 0 1 1 C18H30O 14.322572 black 0.142832608 0.263303051 0.312866413 0.479298637 0.386257309 0.306537629 0.371676986 0.336999347 0.296162753 0.594495408 0.311832058 0.204615038 -0.912222436 0.236396425 0.247238855 0.425792036 0.292600763 0.285570212 25974 0.997113 28 14205 47.671001 121.069038 110 " 1-(2-(4,4-dimethylcyclohexanon-3-yl)-1-methoxyethyl-2-(2-hydroxyethenyl)-3,4-dimethoxy-4-(dimethyl)methylbenzene" C23H36O5 768 839 98.10% 118088-46-3 w9n11 664546 " 2,3-Dihydro-5-hydroxy-3-(2-methoxyphenyl)benzofuran-2-carboxaldehyde N,N-dimethylhydrazone" C18H20N2O3 553 619 0.98% 127280-14-2 w9n11 497117 " 3-(Methoxycarbonyl)tricyclo[4.3.1.0(3,7)]dec-8-en-2-one" C14H20O4 544 623 0.71% 97254-04-1 w9n11 329350 met_521 29577 500 7150 500 500 500 500 500 500 500 500 4706 500 500 500 500 500 500 14.85218811 8.965784285 12.80372753 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.20028561 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met521 8.987012987 0.17430977 -1.01630962 -0.416037377 -0.907767027 -0.909665007 -0.609412244 -0.949746451 8.965784285 12.20723331 8.965784285 10.04395139 8.965784285 8.965784285 0 0 0 0 0 0 9.82970751 0.912110994 0.203440893 0 0 0 0 C23H36O5 2.539678955 black 0.647675279 0.254499151 -0.199278318 0.454321438 -1.021077498 0.461664684 0.506431998 0.692468796 0.818736612 0.404348658 0.482143025 0.544384063 0.637158392 0.717538115 0.640835057 -0.937350513 -0.944790729 0.257314486 7074 0.979658 55 10081 33.834 72.044777 -387 1-methyl 4-ethyl citraconate C8H12O4 668 823 84.50% 106487-42-7 w9n11 112525 1-ethyl 4-methyl citraconate C8H12O4 594 740 11.20% 58720-93-7 w9n11 112524 " Thiophene, 2,3-dimethyl- (CAS)" C6H8S 495 732 0.85% 632-16-6 w9n11 17748 met_91 14529 9156 7084 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.82664779 13.16050175 12.7903485 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met91 15.65367965 0.015738588 -1.01630962 -0.137830115 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 13.25916601 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.82446063 0.912598118 0.048467697 0 0 1 1 C8H12O4 2.129360318 black 1.975053296 1.999653147 2.123046815 1.037126078 1.301637627 1.059409041 1.271139868 0.987883475 0.980300367 1.051261458 1.166585785 0.977314735 0.965684162 1.148822674 1.359650053 1.018712453 1.158268038 0.954329139 14416 0.942235 74 14070 47.218002 121.069099 -1090 " 3-Cyano-4-hydroxypyridazo[1,6-a]quinolinium inner salt" C13H7N3O 488 820 63.90% w9n11 239985 " Dimethyl ester of 6-acetoxy-1-hydroxy-3-oxobicyclo[3.2.1]octan-2,4-dicarboxylic acid" C14H18O8 460 676 18.50% 82031-41-2 w9n11 501298 " (1R*,2S*,5S*)-2-[(Phenylsilyl)methyl]-1-(trimethylsiloxy)bicyclo[4.3.0]nonane" C19H32OSi2 419 671 4.21% w9n11 547379 met_242 30491 500 7653 500 500 500 500 500 500 500 500 3910 500 500 500 500 500 500 14.89609585 8.965784285 12.90180968 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.93295289 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met242 8.987012987 0.17430977 -1.01630962 -0.402926886 -0.907767027 -0.909665007 -0.635110112 -0.949746451 8.965784285 12.25456327 8.965784285 9.954840487 8.965784285 8.965784285 0 0 0 0 0 0 9.821351323 0.912887035 0.203440893 0 0 0 0 C13H7N3O 2.564045361 black -0.697321572 -0.640603326 -0.928776168 0.446393103 0.085003881 0.114224979 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 44913 1 15 9989 33.525002 191.143326 -105 " 3-[(1-Methyl-1H-pyrrol-2-yl)methylene]-2,4(3H,5H)-furandione" C10H9NO3 974 974 16.70% 87289-77-8 w9n11 157177 " 3-(2-Oxocyclohexylcarboxamido)-2,3-dihydro-1H,5H-[1]-benzopyran" C10H9NO3 974 974 16.70% 41470-88-6 w9n11 157196 2-Amino-3-cyano-4-(2'-furyl)-4-thioxobut-2-ene C9H8N2OS 964 964 11.80% w9n11 158830 met_982 86845 99158 132187 49065 35642 45191 37084 32799 42958 325524 198009 96768 290194 146351 335335 98022 84941 276102 16.40615517 16.59744155 17.01222078 15.58240664 15.12129067 15.46374786 15.17850925 15.00136421 15.39063921 18.31240439 17.59520648 16.56224242 18.14665817 17.15907308 18.35524354 16.58081796 16.37417347 18.07484181 met982 15.86147186 0.014517136 0.773645927 0.796634131 0.836986251 1.628800707 1.496495595 1.271935498 15.38914839 16.67193917 15.19017089 17.4899511 17.8869916 17.00994442 0 1 0 0 0 1 16.84979943 0.913313446 0.048467697 0 0 1 1 C10H9NO3 5.701515723 black 0.113979877 0.140782088 0.173053969 0.52831766 0.457179315 0.481117247 0.63269353 0.600842161 0.562534382 1.075479116 0.656808908 0.67149716 0.648313525 0.56031635 0.547335587 0.682626548 0.556793157 0.514815454 7770 1 32 11063 37.129002 97.098236 -1709 " Acetic acid, 1-methyl-4-oxo-bicyclo[3.1.0]hex-6-ylmethyl ester" C10H14O3 491 498 7.92% mainlib 9436 " Acetic acid, 1-methyl-4-oxo-bicyclo[3.1.0]hex-6-ylmethyl ester" C10H14O3 491 498 7.92% w9n11 135931 " 9H-Pyrido[3,4-b]indole, 1-methyl- (CAS)" C10H14O3 491 498 7.92% 486-84-0 w9n11 137145 met_114 7042 8712 5503 500 500 500 500 500 500 500 500 500 500 500 500 500 1218 500 12.78176951 13.08878824 12.42600261 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.25029842 8.965784285 met114 13.09090909 0.041614805 -1.01630962 -0.274297685 -0.907767027 -0.909665007 -0.920334869 -0.831576181 8.965784285 12.76552012 8.965784285 8.965784285 8.965784285 9.393955662 0 0 0 0 0 0 9.811365728 0.913816133 0.084794076 0 0 1 1 C10H14O3 2.615158792 black 0.651601487 -0.068207946 0.220472152 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10541 1 48 10270 34.468002 121.034142 -117 (17R)-17-Desphenyl-17-cyclohexyl-5-O-(4'-methoxybenzyl)-3-O-methyl-17-(3'-thienyl)soraphen C36H52O9S 682 774 94.40% w9n11 807770 " ?,?,2,4,6-Pentamethyl-3-cyclohexene-1-methanol" C12H22O 429 727 0.94% 78424-26-7 w9n11 137272 10-Undecenal C11H20O 406 493 0.34% 112-45-8 replib 4677 met_165 15980 9251 5317 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.96397979 13.17539361 12.37639675 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met165 15.65367965 0.015738588 -1.01630962 -0.162060681 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 13.17192338 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.807012104 0.914221803 0.048467697 0 0 1 1 C36H52O9S 3.511492833 black -0.151190034 -0.023915731 -0.012392584 -1.031289174 -1.021077498 -0.185465583 -0.131640824 -0.899620229 -0.258964304 -0.952450498 -0.182900631 -0.91438692 -0.11469539 -0.902007961 -0.140151991 -0.937350513 -0.944790729 -0.967098111 34913 1 39 7572 25.415998 55.018147 -1562 3-ISOBUTYL-1-METHYL-CYCLOPENTANONE C10H18O 589 652 8.95% 69770-96-3 w9n11 75859 " 6,7-Epoxy-4,4-dimethylhept-1-ene" C9H16O 584 819 7.22% w9n11 51244 trans-2-Undecenal C11H20O 573 664 4.95% 53448-07-0 w9n11 105085 met_823 35545 26236 20271 5497 14027 500 3331 4245 5224 9577 7014 9932 4870 10930 8759 7510 4298 500 15.11735901 14.67926016 14.30712964 12.42442876 13.77591887 8.965784285 11.70173964 12.05154884 12.35093918 13.22535809 12.77602172 13.27786855 12.24970606 13.41600578 13.09655045 12.87459719 12.06944977 8.965784285 met823 10.83982684 0.093454727 -0.246020372 0.256805437 -0.048302599 0.21661119 0.251465233 -0.302404835 11.72204397 14.7012496 12.03474255 13.09308278 12.9207541 11.30327708 0 0 0 0 1 1 12.81062122 0.915025413 0.142884237 0 0 0 0 C10H18O 2.164705356 black 2.387444438 2.401232227 2.537687804 2.615668282 2.524731073 2.563919145 2.864824477 2.776736588 2.701315502 2.298356638 2.597939966 2.703617557 2.764854443 2.821266323 2.768135732 2.705866529 2.651139475 2.606496105 16140 1 25 8731 29.305 105.035042 -1774 " 1,3-dibenzoyl-carbamide" C15H12N2O3 444 657 9.98% 965-04-8 w9n11 375304 " 5-methyl-3-[2-(nitroxy)ethyl]-2H-1,3-benzoxazin-4-(3H)-one" C11H12N2O5 434 615 7.05% w9n11 328240 " 7-methyl-3-[2-(nitroxy)ethyl]-2H-1,3-benzoxazin-4-(3H)-one" C11H12N2O5 430 602 5.95% w9n11 328238 met_267 8514 9346 5527 500 500 1334 500 500 1931 500 2536 500 2635 1521 500 500 500 500 13.05562137 13.19013332 12.4322809 8.965784285 8.965784285 10.38154295 8.965784285 8.965784285 10.91513245 8.965784285 11.30833903 8.965784285 11.36358725 10.57080444 8.965784285 8.965784285 8.965784285 8.965784285 met267 11.11688312 0.084830498 -0.885424009 -0.239408765 -0.72775467 -0.53085167 -0.703237326 -0.949746451 9.43770384 12.89267853 9.615567006 9.746635866 10.30005866 8.965784285 0 0 0 0 1 1 10.30414487 0.915913349 0.137896733 0 0 0 0 C15H12N2O3 3.584202082 black -0.379891318 -0.166829886 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 25987 0.999329 53 14701 49.335003 81.069855 -1374 " 2,8-dibromo-1,8-nonadiene" C9H14Br2 445 733 61.80% w9n11 407715 1-(o-methylaminophenyl)-3-pentanol C12H19NO 414 613 16.80% 111396-27-1 w9n11 163063 " rel-(1R,3R,4R)-4-Hydroxy-8-methoxy-1,3-dimethylisochromane" C12H16O3 383 480 4.59% w9n11 203920 met_524 26311 500 500 500 500 500 4160 500 500 5829 500 500 500 500 500 500 500 500 14.68337846 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.02236781 8.965784285 8.965784285 12.50903269 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met524 10.71861472 0.097472121 -1.01630962 -0.786079406 -0.617426902 -0.909665007 -0.584127708 -0.949746451 8.965784285 10.87164901 9.984645461 10.14686709 8.965784285 8.965784285 0 0 0 0 0 0 9.786946025 0.916096223 0.146749694 0 0 0 0 C9H14Br2 1.643252256 black -0.705275339 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.504740156 27846 0.987996 65 13274 44.547001 121.067139 -295 " 8-Nitro-4-phenyl-1H-1,5-benzodiazepin-2(3H)-one" C15H11N3O3 618 849 48.10% w9n11 412115 " 4-(4-Nitrophenyl)-1H-1,5-benzodiazepin-2(3H)-one" C15H11N3O3 618 849 48.10% w9n11 412116 " 10-Acetylamino-9-hydroxy-1,4-anthraquinone" C16H11NO4 498 684 2.52% w9n11 412356 met_580 32474 500 500 500 500 500 500 500 500 500 500 4829 3980 500 500 500 500 500 14.98699748 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.23750875 11.95855272 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met580 8.935064935 0.177263043 -1.01630962 -0.758061249 -0.907767027 -0.627828955 -0.605834098 -0.949746451 8.965784285 10.97285535 8.965784285 10.05635911 9.963373762 8.965784285 0 0 0 0 0 0 9.784831357 0.916294207 0.204854093 0 0 0 0 C15H11N3O3 2.717739383 black 0.271478761 0.32855944 0.150389175 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.052402597 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 27216 0.995741 128 12075 40.523998 149.02623 -788 " 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione" C17H24O3 548 579 45.40% 82304-66-3 replib 29000 " 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione" C17H24O3 529 620 45.40% 82304-66-3 mainlib 27271 " 7,9-Di-tert-butyl-1-oxaspiro(4,5)deca-6,9-diene-2,8-dione" C17H24O3 529 620 45.40% 82304-66-3 w9n11 399038 met_560 94351 70781 71963 500 4543 500 500 500 1572 500 500 500 500 500 6417 500 2611 500 16.52575019 16.11107452 16.13496771 8.965784285 12.14942959 8.965784285 8.965784285 8.965784285 10.6183855 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.64768327 8.965784285 11.35038674 8.965784285 met560 9.281385281 0.158360603 -0.719126588 0.683275539 -0.755157736 -0.559564516 -0.920334869 -0.730372363 10.02699939 16.25726414 9.516651357 8.965784285 10.19308395 9.760651771 0 1 1 0 1 3 10.9386871 0.916654741 0.197886007 0 0 0 0 C17H24O3 3.677480934 black 0.964326265 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 2605 1 12 4653 15.622 83.085503 -814 " 2-Methoxy-1,4-pentadiene" C6H10O 639 926 34.50% w9n11 9437 1-Acetyl-2-methylcyclopropane C6H10O 592 906 7.20% w9n11 9455 " Ethanone, 1-(2-methylcyclopropyl)- (CAS)" C6H10O 585 884 5.52% 930-56-3 w9n11 9171 met_52 88270 25009 7226 20126 500 19130 16420 26107 36370 13608 15458 16662 22381 25333 21906 500 500 10936 16.42963558 14.61015975 12.81898154 14.29677285 8.965784285 14.22354925 14.00316651 14.67214906 15.15046131 13.73216743 13.91606605 14.02427396 14.44998688 14.62873031 14.41903845 8.965784285 8.965784285 13.41679753 met52 12.22510823 0.057131254 -0.035030459 0.234298704 0.672545802 0.665177188 0.476958582 -0.541608919 12.4953688 14.61959229 14.60859229 13.89083581 14.49925188 10.44945537 0 0 0 0 1 1 13.61354553 0.917862931 0.106592564 0 0 0 0 C6H10O 5.318493343 black 0.460761145 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 21428 0.947407 90 12612 42.326 119.052681 -740 3-(5-Bromoindol-3-yl)-N-methylsuccinimide C13H11BrN2O2 517 659 62.50% w9n11 479941 " exo,exo-6,7-Dibromo-3-thiabicyclo[3.2.0]heptane-3,3-dioxide" C6H8Br2O2S 444 726 8.51% w9n11 469103 (E)1-Fluoro-2-(4'-methoxy)phenyl-1-(triisopropyl)silylethene C18H29FOSi 442 706 7.85% w9n11 486866 met_397 75772 59928 57458 13605 10879 500 10457 500 500 13471 11058 7573 11453 17212 11637 500 20183 8506 16.20937721 15.87094261 15.81022016 13.73184934 13.40925833 8.965784285 13.3521814 8.965784285 8.965784285 13.71756933 13.43280286 12.88664921 13.48343793 14.07112712 13.50643156 8.965784285 14.30085301 13.05426514 met397 11.03030303 0.087444383 -0.15879869 0.602672746 -0.491109974 0.434221687 0.321430381 -0.084046048 12.03563065 15.96351332 10.42791666 13.3456738 13.68699887 12.10696748 0 1 0 0 0 1 13.10621403 0.918314826 0.137896733 0 0 0 0 C13H11BrN2O2 2.812755304 black -0.519805617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 33448 1 13 1307 4.396 72.998245 -168 " 2,2,5,5-Tetradeuteriomethoxycyclohexane" C7H10D4O 884 920 28.70% w9n11 20888 " Thiocyanic acid, methyl ester (CAS)" C2H3NS 879 893 23.10% 556-64-9 w9n11 2230 " Thiocyanic acid, methyl ester" C2H3NS 875 889 23.10% 556-64-9 w9n11 2229 met_806 16283 13327 14274 11124 12288 16107 30584 26653 24947 41815 61180 46859 24264 20581 27000 52922 51258 55698 13.99107891 13.70206444 13.80110206 13.44138803 13.5849625 13.97540019 14.90048948 14.70201031 14.60657871 15.35173294 15.90077249 15.51603855 14.56652978 14.32902546 14.72067179 15.69157996 15.64548957 15.7653379 met806 18.7012987 0.004698991 0.293755808 0.018990698 0.710333455 0.676262831 0.957966294 0.910816803 13.66725024 13.83141513 14.7363595 15.58951466 14.53874234 15.70080248 0 0 0 0 0 0 14.87936682 0.918537086 0.048467697 0 0 1 1 C7H10D4O 16.60560623 black 0.443184481 0.538228395 0.514319351 0.725393464 0.901580492 0.770765656 0.885960227 0.828225453 0.812445502 0.858101502 0.865557651 0.834347364 0.927083446 1.017294508 0.990741661 1.3681421 0.985968176 0.866881914 8617 1 29 8872 29.778002 92.06134 -760 " Benzene, decyl- (CAS)" C16H26 574 968 40.30% 104-72-3 w9n11 232633 " (1?,4?,6?)- and (1?,4?,6?)-Bicyclo[4.1.0]hept-2-en-4-ol" C7H10O 556 823 20.80% 71623-17-1 w9n11 16352 " ?,?-Diphenylhexane" C18H20 495 876 3.61% w9n11 285348 met_133 10246 7730 5865 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.32277318 12.9162527 12.51791539 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met133 15.65367965 0.015738588 -1.01630962 -0.23127119 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.91898042 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.756423512 0.918962187 0.048467697 0 0 1 1 C16H26 3.091588885 black -0.117076466 -0.196294006 -0.156708927 -1.031289174 -1.021077498 -0.996562187 -0.110110192 -0.899620229 -0.894633495 0.041978616 -0.105592404 -0.076984179 -0.169746777 -0.18491254 -0.914764625 -0.937350513 -0.060744842 -0.967098111 43408 0.970456 35 7239 24.299 342.018463 -426 2-hydroxygarvin B C21H20O7 677 718 84.10% 109894-12-4 w9n11 650681 " 2-Methyl-3-( p-chlorocinnamoyl)quinoxaline-1,4-dioxide" C18H13ClN2O3 593 606 7.90% w9n11 564566 " 3-Formyl-N-methyl-9-[phenylethynyl]dibenzo[2,3-a : 5,6-a'] (1,4)-thiazine" C22H15NOS 568 568 2.41% w9n11 568046 met_950 5446 500 5175 500 4874 9368 7144 8023 9404 500 11348 9173 11523 7071 6120 9371 10722 8924 12.41098127 8.965784285 12.33734315 8.965784285 12.25089054 13.19352536 12.80251637 12.96992608 13.19905882 8.965784285 13.47015044 13.16317792 13.49222875 12.78769854 12.57931594 13.19398729 13.38828642 13.1234748 met950 10.63203463 0.100436637 -0.31880469 -0.68438776 0.21998779 0.224543699 -0.099407781 0.229728276 11.47006673 11.23803623 12.99050042 11.86637088 12.95308108 13.2352495 1 0 0 0 0 1 12.45664762 0.920798844 0.149346111 0 0 0 0 C21H20O7 14.0754131 black 0.332520402 0.450991087 0.446855877 0.385865354 0.48547217 0.580868461 0.71482103 0.70552941 0.677529814 0.311257411 0.520683926 0.484461357 0.611257486 0.742899243 0.717334354 0.497565858 0.50271548 0.696364599 9404 1 9 4560 15.31 110.075333 -752 " 2,3-DIMETHYLCYCLOHEXANOL 1" C8H16O 723 814 22.70% w9n11 34563 " 3-[(Acetyloxy)methyl]-trans-1,2-Epoxycyclohexane" C9H14O3 707 890 13.00% w9n11 108422 " 3-[(Acetyloxy)methyl]-cis-1,2-Epoxycyclohexane" C9H14O3 707 890 13.00% w9n11 108423 met_147 3914 2275 3052 500 500 500 500 500 500 1935 500 500 500 500 500 1008 500 889 11.93442804 11.15165083 11.57553925 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.91811785 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.977279923 8.965784285 9.796039609 met147 12.3982684 0.053651338 -1.01630962 -0.603789711 -0.907767027 -0.909665007 -0.735084372 -0.77998745 8.965784285 11.55387271 8.965784285 9.61656214 8.965784285 9.579701272 0 0 0 0 0 0 9.736340938 0.920857676 0.101674914 0 0 0 0 C8H16O 7.189767015 black -0.867753404 -1.255579027 -0.381463779 -0.438740188 -0.64830687 -0.458827298 -0.199890167 -0.338807793 -0.523330154 -0.277124283 -0.485499728 -0.638249906 -0.640861486 -0.685995433 -0.60320065 -0.536765865 -0.705043387 -0.928551862 16079 1 69 10486 35.193001 56.053577 -1774 " Cyclohexanol, 3-(aminomethyl)-3,5,5-trimethyl-" C10H21NO 453 477 16.90% 15647-11-7 mainlib 1131 " Cyclohexanol, 3-(aminomethyl)-3,5,5-trimethyl-" C10H21NO 453 477 16.90% 15647-11-7 w9n11 111546 " 3-Aminomethyl-3,5,5-trimethylcyclohexanol, cis-" C10H21NO 441 507 11.20% 130343-30-5 mainlib 1283 met_264 6906 7084 7237 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.75363462 12.7903485 12.82117606 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met264 15.65367965 0.015738588 -1.01630962 -0.267011161 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.78838639 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.730304706 0.921428933 0.048467697 0 0 1 1 C10H21NO 1.592747859 black -0.230535863 -0.225669607 -0.431996167 -0.48083364 -0.451809786 -0.715233495 -0.929047357 -0.758475485 -0.595821149 -0.447945112 -0.89416719 -0.462056371 -0.912222436 -0.432277771 -0.689664404 -0.894100055 -0.523613665 -0.3953011 22654 1 21 13153 44.140999 154.171051 -465 5-Amino-4-cyano-3-hydroxyethylaminopyrazole C6H9N5O 527 769 82.40% w9n11 101062 " Methyl (3,3-dimethyl-2-norbornyl)oxoacetate" C12H18O3 420 583 5.47% 78925-01-6 mainlib 105725 " Methyl (3,3-dimethyl-2-norbornyl)oxoacetate" C12H18O3 420 583 5.47% 78925-01-6 w9n11 209391 met_432 84984 47876 39640 1100 3535 2523 1868 11686 6194 5041 500 3340 500 500 500 4465 4205 3823 16.37490363 15.547015 15.27466934 10.10328781 11.7874945 11.30092449 10.86727874 13.51249357 12.59665567 12.29949424 8.965784285 11.70563239 8.965784285 8.965784285 8.965784285 12.12444446 12.03789009 11.90048948 met432 13.93939394 0.030320543 -0.431366047 0.539597792 0.030992911 -0.909665007 -0.340636982 -0.105646539 11.06390227 15.73219599 12.32547599 10.99030364 8.965784285 12.02094134 0 0 1 1 0 2 12.00694025 0.921458926 0.069049304 0 0 1 1 C6H9N5O 3.492695102 black -1.418631617 -1.255579027 -1.266897303 -0.302308132 -0.265218564 -0.106342486 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30372 1 46 13153 44.140999 154.171051 -1502 (+-)-(E)-3(2'-Methoxyvinyl)cyclohex-2-enone C9H14O2 529 921 22.90% w9n11 75298 " 2,4-Diamino-5-methoxypyrimidine" C6H10N4O 527 902 21.10% 54236-98-5 w9n11 73967 Methyl 2-(4-trifluoromethylphenyl)-5-nitrobenzoate C15H10F3NO4 513 675 13.20% w9n11 529204 met_686 84984 47876 39640 1100 3535 2523 1868 11686 6194 5041 500 3340 500 500 500 4465 4205 3823 16.37490363 15.547015 15.27466934 10.10328781 11.7874945 11.30092449 10.86727874 13.51249357 12.59665567 12.29949424 8.965784285 11.70563239 8.965784285 8.965784285 8.965784285 12.12444446 12.03789009 11.90048948 met686 13.93939394 0.030320543 -0.431366047 0.539597792 0.030992911 -0.909665007 -0.340636982 -0.105646539 11.06390227 15.73219599 12.32547599 10.99030364 8.965784285 12.02094134 0 0 1 1 0 2 12.00694025 0.921458926 0.069049304 0 0 1 1 C9H14O2 3.492695102 black -1.418631617 0.1389543 0.23687442 0.145929213 0.164109274 0.133205766 0.266571066 0.243810746 -0.894633495 -0.952450498 0.189046308 0.140340062 0.300935812 0.221277023 -0.914764625 0.121980045 -0.233500687 0.175155146 6089 1 24 7710 25.879 81.061211 -1502 Sulfuric acid - on Aluminium foil H2O4S 538 735 21.60% w9n11 9727 3-methyl-1-nitrocyclopentene C6H9NO2 528 705 15.30% 112683-42-8 w9n11 32408 2-methylenecyclopentyl methyl ketone C8H12O 507 719 6.50% 54683-73-7 w9n11 29155 met_72 7091 6704 6620 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.79177338 12.71080643 12.6926155 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met72 15.65367965 0.015738588 -1.01630962 -0.282458744 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.73173177 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.718973782 0.922503187 0.048467697 0 0 1 1 H2O4S 3.132316202 black -1.418631617 -1.255579027 0.366884112 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 20964 1 52 14791 49.637001 121.065742 -298 " tricarbonyl(6-9-?-1-oxo-4-methyl-7-deuterio-2-oxaspiro[4.5]deca-6,8-diene)iron" C12H11DFeO4 746 772 85.60% w9n11 396967 2-Phenyl-N-(2-methylpropyl)-4-quinazolinamine C18H19N3 670 688 10.80% 77651-74-2 w9n11 401578 " 1,1-Dimethylethyl trans-[4-phenyl)-3-pyrrolidinyl)methyl]carbamate" C16H24N2O2 637 790 2.82% w9n11 398786 met_379 25131 500 500 500 500 500 500 500 500 500 500 2900 3976 500 500 500 500 500 14.61718046 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.50183718 11.95710204 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met379 8.96969697 0.175289478 -1.01630962 -0.7921882 -0.907767027 -0.627965568 -0.676551934 -0.949746451 8.965784285 10.84958301 8.965784285 9.811135251 9.962890204 8.965784285 0 0 0 0 0 0 9.711035407 0.923257295 0.203440893 0 0 0 0 C12H11DFeO4 2.439022092 black 0.203543541 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.087112916 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 26232 0.964353 37 13994 46.963001 81.069939 -903 tert-Butyl 4-Bromo-5-(1-hydroxyethyl)-2-furancarboxylate C11H15BrO4 542 623 47.50% w9n11 436027 " dimethyl 4-methyl-4,7-dihydroindan-5,6-dicarboxylate" C14H18O4 525 919 25.90% 121013-18-1 w9n11 323480 " 3-Chloro-1,4-diphenylpyrrole" C16H12ClN 511 674 16.20% w9n11 332882 met_541 14794 500 500 500 500 500 2757 500 500 6699 500 500 500 500 500 500 500 500 13.85272456 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.42888355 8.965784285 8.965784285 12.70973004 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met541 11.15151515 0.083805041 -1.01630962 -0.862732679 -0.673801051 -0.909665007 -0.565084198 -0.949746451 8.965784285 10.59476438 9.786817374 10.2137662 8.965784285 8.965784285 0 0 0 0 0 0 9.705383304 0.923794971 0.137896733 0 0 0 0 C11H15BrO4 1.726251246 black 0.875892569 0.843616537 0.791620195 -0.348990203 0.912071901 -0.996562187 -0.304527953 -0.145696178 -0.894633495 0.86025515 -0.89416719 0.947290437 -0.912222436 1.010456725 0.903804097 0.728769397 -0.944790729 -0.967098111 8781 1 72 10099 33.895 168.057114 -1502 " 3-Allyl-2,6-dimethoxy-4-(methoxymethyl)phenyl Trifluoromethanesulfonate" C14H17F3O6S 521 521 23.90% 128919-98-2 w9n11 625545 4-(3'-Chlorophenyl)picoline C12H10ClN 515 515 18.80% w9n11 189107 2-chlor-6-nitrobenzylamin C7H7ClN2O2 506 644 13.60% 101252-73-7 w9n11 144512 met_135 11944 12157 11533 500 500 3796 3478 500 2453 500 2945 500 3538 500 3284 500 500 500 13.54399845 13.56949964 13.49348022 8.965784285 8.965784285 11.89026428 11.76404222 8.965784285 11.26033152 8.965784285 11.52405192 8.965784285 11.78871833 8.965784285 11.68123841 8.965784285 8.965784285 8.965784285 met135 12.76190476 0.046976643 -0.745944085 -0.06249945 -0.430075119 -0.385618447 -0.683246016 -0.949746451 9.940610949 13.53565944 10.66338601 9.818540163 10.81191368 8.965784285 0 0 1 0 1 2 10.75905671 0.923929598 0.091752578 0 0 1 1 C14H17F3O6S 4.958168284 black -0.212434462 -0.19868333 -0.282695779 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10502 1 38 10099 33.895 168.057114 -630 DIMER OF 1-HEXENE C12H24 680 680 72.40% w9n11 105627 " 3,5-Dimethoxybenzylic alcohol" C9H12O3 626 863 14.20% w9n11 103654 " Benzene, 1,3,5-trimethoxy- (CAS)" C9H12O3 614 846 9.44% 621-23-8 w9n11 103342 met_163 11944 12157 11533 500 500 3796 3478 500 2453 500 2945 500 3538 500 3284 500 500 500 13.54399845 13.56949964 13.49348022 8.965784285 8.965784285 11.89026428 11.76404222 8.965784285 11.26033152 8.965784285 11.52405192 8.965784285 11.78871833 8.965784285 11.68123841 8.965784285 8.965784285 8.965784285 met163 12.76190476 0.046976643 -0.745944085 -0.06249945 -0.430075119 -0.385618447 -0.683246016 -0.949746451 9.940610949 13.53565944 10.66338601 9.818540163 10.81191368 8.965784285 0 0 1 0 1 2 10.75905671 0.923929598 0.091752578 0 0 1 1 C12H24 4.958168284 black 0.714568326 0.632809374 0.714091517 0.686343234 0.684097053 0.783804738 0.639415653 0.686519995 0.659397772 0.888590975 0.719198327 0.683786393 0.82188913 0.718335403 0.703952713 0.912775835 0.812432413 0.776701695 15060 1 41 9274 31.127001 147.044647 -941 Benzyl mesityl ketone C17H18O 688 990 23.30% w9n11 291344 ?-Chloro-4-t-butylpropiophenone C13H17ClO 667 915 9.92% w9n11 249558 " 3-Methyl-5,6-dihydro-2-pyrindin-7-one" C9H9NO 664 841 8.77% w9n11 61789 met_249 41255 28481 36537 2282 2417 2303 2311 2316 2171 4891 2341 2092 2217 2916 4085 2896 2575 1992 15.33228136 14.79771218 15.15707056 11.15608308 11.23900176 11.1692987 11.17430154 11.17741954 11.08414401 12.25591375 11.19290922 11.03066714 11.11439305 11.509775 11.99612036 11.49984589 11.33035672 10.96000193 met249 14.06060606 0.028966439 -0.396939029 0.365700745 -0.296679897 -0.176661431 -0.203254494 -0.314790772 11.18812784 15.09568803 11.14528836 11.49316337 11.54009614 11.26340151 0 1 0 0 0 1 12.10752748 0.924063799 0.067236874 0 0 1 1 C17H18O 4.724022305 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 1.014132431 0.937532509 1.197947719 -0.952450498 -0.89416719 -0.91438692 -0.441720556 -0.902007961 -0.555844517 -0.937350513 -0.944790729 -0.967098111 7156 1 20 6385 21.434002 106.037033 -148 " 2,3-Dimethyl-1-cyclopentene-3-carbonitrile" C8H11N 849 918 72.20% 84883-96-5 w9n11 26238 3-cyanoimino-1-(dimethylamino)cyclopropene C6H7N3 824 891 22.00% w9n11 26105 2-(1-Methyl-2-propenyl)pyrrole C8H11N 781 845 4.86% w9n11 26468 met_93 56508 43672 37979 30267 30886 500 28675 27145 1974 34669 26535 32156 500 40288 35131 30485 500 30254 15.78616751 15.41442098 15.2129143 14.88545806 14.91466542 8.965784285 14.80750587 14.72839886 10.94690627 15.0813586 14.69560893 14.97280034 8.965784285 15.29806257 15.10045702 14.89581193 8.965784285 14.88483828 met93 8.536796537 0.201352475 0.088886659 0.46774069 0.366003163 0.277318365 0.76840236 0.141912576 12.92196926 15.4711676 13.49427033 14.91658929 13.12143463 12.91547816 0 0 0 0 1 1 13.983788 0.924067875 0.230238484 0 0 0 0 C8H11N 4.947141136 black 1.45828808 1.352388128 1.422233487 1.535214539 1.548008854 1.576245163 1.558026036 1.511774001 1.439745802 1.7337776 1.595058037 1.462024284 1.662816802 1.601550315 1.566656673 1.710145419 1.663442475 1.626058947 29523 1 25 13973 46.891998 70.077118 -1709 " Terephthalic acid, 2-ethylhexyl octyl ester" C24H38O4 501 552 10.30% mainlib 213523 " Terephthalic acid, 2-ethylhexyl octyl ester" C24H38O4 501 552 10.30% w9n11 661811 " Terephthalic acid, 4-octyl octyl ester" C24H38O4 497 535 8.65% mainlib 213646 met_641 500 500 500 500 500 500 500 500 500 500 500 2255 500 38701 500 500 500 3011 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.13891172 8.965784285 15.24008322 8.965784285 8.965784285 8.965784285 11.55602699 met641 13.61038961 0.034304404 -1.01630962 -1.313702649 -0.907767027 -0.311536037 -0.711438839 -0.712233056 8.965784285 8.965784285 8.965784285 9.690160096 11.05721726 9.829198521 0 0 0 0 0 0 9.70162889 0.924152468 0.074075645 0 0 1 1 C24H38O4 1.494436599 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 1.670141358 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 9047 1 10 4167 13.992 93.069489 -209 4-(Cyclopentylamino)-2(1H)-pyrimidinone C9H13N3O 754 883 78.50% 134419-26-4 w9n11 128050 " 1H-Pyrrole-2-carboxylic acid, 1,1-dimethyl-2-propenyl ester (CAS)" C10H13NO2 710 769 17.00% 54576-33-9 w9n11 128104 1-(Cyanomethyl)-9b-hydroxyhexahydrobenzo[g]]indene C11H17NO 661 834 3.49% w9n11 128813 met_141 10507 9346 9139 500 639 500 548 500 500 500 500 500 500 500 500 500 500 500 13.35906318 13.19013332 13.1578206 8.965784285 9.319672121 8.965784285 9.098032083 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met141 17.6969697 0.007035831 -0.98327533 -0.144397677 -0.895205014 -0.909665007 -0.920334869 -0.949746451 9.083746897 13.23567237 9.009866884 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.828578421 0.924217777 0.048467697 0 0 1 1 C9H13N3O 6.651621569 black -0.029361895 0.109569826 -0.395494041 0.342597039 0.39479985 0.398391949 0.51024502 0.569134828 0.698439476 0.322939068 0.545121536 0.541477446 0.567284195 0.604925758 0.590922406 0.148205802 -0.944790729 0.195429103 16315 0.998181 46 11083 37.195999 98.984634 -130 " (+,-)-6,7,8,14-tetradehydro-4,5?-epoxy-3,6-dimethoxymorphinan-17-carboxylic acid methyl ester" C20H21NO5 672 672 89.50% 113948-35-9 w9n11 597555 " (+-)1?-(2'-HYDROXY-2'-METHOXYCARBONYL-ETHYL)-1?-ETHYL-1,2,3,4,6,7,12,12B?-OCTAHYDRO-INDOLE[2,3-A]QUINOLIZINE" C21H28N2O3 418 515 0.89% 65634-79-9 w9n11 599851 " 2-Octen-1-ol, 3,7-dimethyl-, isobutyrate, (Z)-" C14H26O2 414 454 0.75% mainlib 24447 met_269 26906 9529 32983 500 1503 500 500 500 504 500 500 500 500 729 2957 677 500 500 14.71564031 13.21810911 15.00943501 8.965784285 10.55362929 8.965784285 8.965784285 8.965784285 8.977279923 8.965784285 8.965784285 8.965784285 8.965784285 9.509775004 11.52991853 9.403012024 8.965784285 8.965784285 met269 10.32034632 0.111793734 -0.868089404 0.154294093 -0.906705463 -0.6139907 -0.920334869 -0.90927477 9.495065954 14.31439481 8.969616164 8.965784285 10.00182594 9.111526864 0 1 1 0 1 3 10.27262961 0.924307243 0.161149479 0 0 0 0 C20H21NO5 2.661163476 black -0.286393279 -0.125410183 -0.306422832 -1.031289174 -1.021077498 -0.603905356 -0.929047357 -0.899620229 -0.354596423 -0.952450498 -0.242874561 -0.91438692 -0.234802178 -0.442988208 -0.914764625 -0.937350513 -0.944790729 -0.967098111 26037 1 54 14851 49.838001 121.065613 -639 " 2-r-Acetoxymethyl-1,3,3-trimethyl-4-t-(4-hydroxy-3-methyl-2-E-buten-1-yl)-1-t-cyclohexanol" C17H30O4 595 754 67.10% 128806-63-3 w9n11 459835 " (trans)-6-[1'-(Methoxymethyl)oxybutyl]-1,3-dimethylindan-5-carbaldehyde" C18H26O3 516 658 7.65% w9n11 438445 " 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline" C11H10Cl3NO 516 516 7.65% w9n11 400104 met_532 25131 500 500 500 500 500 500 500 500 500 500 2442 4062 500 500 500 500 500 14.61718046 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.25384748 11.98797452 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met532 8.96969697 0.175289478 -1.01630962 -0.7921882 -0.907767027 -0.625058234 -0.700390419 -0.949746451 8.965784285 10.84958301 8.965784285 9.728472018 9.973181031 8.965784285 0 0 0 0 0 0 9.696560926 0.924635482 0.203440893 0 0 0 0 C17H30O4 2.429182764 black -0.016101933 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.085721138 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 8729 1 58 11028 37.010998 121.035332 -817 2-Thienyl(3-phenyltriazolothiazol-6-yl)methanol C15H11N3OS2 507 769 56.00% w9n11 499295 " 1,2-Bis[tricarbonyl(o-isopropyloxybenzyl)chromium]-1,2-dihydroxyethane complex" C26H26Cr2O10 441 882 8.84% w9n11 799952 " 1H-Pyrazol-5-ol, 5-(4-chlorophenyl)-4,5-dihydro-1-(4-hydroxybenzoyl)-3-methyl-" C17H15ClN2O3 424 506 4.82% 296888-25-0 mainlib 103766 met_134 56259 27972 23497 8101 5715 500 6530 7766 7205 4386 8743 500 500 5724 7275 500 5808 7098 15.77979629 14.77169579 14.52018895 12.98388429 12.48053778 8.965784285 12.67286728 12.92295599 12.81478272 12.0986901 13.09391268 8.965784285 8.965784285 12.48280796 12.82873153 8.965784285 12.50382574 12.79319686 met134 10.90909091 0.091227052 -0.314971358 0.345856582 0.167818432 -0.207071296 -0.240487205 -0.273304286 11.47673545 15.02389368 12.80353533 11.38612902 11.42577459 11.42093563 0 0 1 1 1 3 12.41205365 0.924644364 0.140070998 0 0 0 0 C15H11N3OS2 3.270253129 black 0.248071139 0.198169803 0.063863881 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10140 1 60 11028 37.010998 121.035332 -401 ?-(1-Hydroxypropenyl)indole C11H11NO 596 748 36.10% w9n11 115762 " (2S,3R,4S)-3,4-Dihydroxy-2-[(R)-4-hydroxy-1-methoxybutyl]thiolane" C9H18O4S 583 750 23.40% w9n11 241249 " 2,6-Difluoro-3-methylbenzoic acid, 2-pentadecyl ester" C23H36F2O2 478 606 1.58% mainlib 161811 met_153 56259 27972 23497 8101 5715 500 6530 7766 7205 4386 8743 500 500 5724 7275 500 5808 7098 15.77979629 14.77169579 14.52018895 12.98388429 12.48053778 8.965784285 12.67286728 12.92295599 12.81478272 12.0986901 13.09391268 8.965784285 8.965784285 12.48280796 12.82873153 8.965784285 12.50382574 12.79319686 met153 10.90909091 0.091227052 -0.314971358 0.345856582 0.167818432 -0.207071296 -0.240487205 -0.273304286 11.47673545 15.02389368 12.80353533 11.38612902 11.42577459 11.42093563 0 0 1 1 1 3 12.41205365 0.924644364 0.140070998 0 0 0 0 C11H11NO 3.270253129 black -0.59668456 -0.580030779 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 6710 1 29 6214 20.860001 83.048843 -205 " 2-amino-6-chloro-9-(3'-deoxy-2',5'-di-o-tert-butyldimethylsilyl-.beta-D-ribofuranosyl)-purine" C22H40ClN5O3Si2 677 891 92.80% 132121-72-3 w9n11 775437 " 6-Chloro-2,3-dihydro-5-methylfuro[2,3-b]pyridine" C8H8ClNO 507 668 2.04% w9n11 106177 (S)-(-)-Verbanone C10H16O 496 748 1.40% w9n11 72044 met_81 11720 4067 4998 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.51668495 11.98974928 12.28713519 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met81 15.65367965 0.015738588 -1.01630962 -0.317315839 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.59785647 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.692198722 0.925051636 0.048467697 0 0 1 1 C22H40ClN5O3Si2 3.981248275 black 0.14080952 0.354900891 0.197834659 0.524124722 0.580386475 0.507596587 0.65220532 0.657034502 0.701678136 0.56242854 0.654080045 0.657599319 0.774203484 0.816592576 0.775731359 0.535309494 0.557196308 0.713319062 32692 1 21 1844 6.198 67.050575 -2343 CIS/CIS-PHOTONEROL C10H18O 489 627 9.42% 60619-36-5 w9n11 75874 " 2-Buten-1-ol, 3-methyl- (CAS)" C5H10O 486 663 8.32% 556-82-1 w9n11 5182 (-)-1-methyl-2-norcaranone C8H12O 480 769 6.54% 110717-00-5 w9n11 29144 met_791 6294 2261 5288 500 500 500 500 500 500 500 500 500 500 500 500 500 500 1558 12.61976146 11.14274528 12.36850646 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.60547952 met791 12.45021645 0.052646482 -1.01630962 -0.46810415 -0.907767027 -0.909665007 -0.920334869 -0.799393907 8.965784285 12.04367107 8.965784285 8.965784285 8.965784285 9.512349362 0 0 0 0 0 0 9.690674657 0.92519712 0.100120678 0 0 0 0 C10H18O 10.81809858 black -0.0065603 -0.087445847 -0.059690988 -0.576936732 -0.422857748 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 13421 1 71 10606 35.596001 95.06694 -857 2-Isopropyl-5-methylbicyclo[4.4.0]dec-4-en-10-one C14H22O 588 659 40.40% w9n11 199455 3-Cyanobicyclo[3.3.1]nonan-3-one C10H13NO 585 934 35.70% w9n11 92712 " (1S*,5R*,13S*,14R*)-1-Hydroxy-13-(hydroxymethyl)tricyclo[11.1.1.0(5,14)]]pentadecane" C16H28O2 532 588 7.06% w9n11 330786 met_218 7278 5176 6112 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.82932634 12.3376219 12.57742883 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met218 15.65367965 0.015738588 -1.01630962 -0.322911925 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.58145902 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.688919232 0.925364746 0.048467697 0 0 1 1 C14H22O 2.670719669 black -0.592119956 -1.255579027 -0.571878108 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.511620715 -0.894633495 -0.952450498 -0.564993979 -0.91438692 -0.912222436 -0.568155238 -0.914764625 -0.937350513 -0.944790729 -0.967098111 25893 0.999909 49 14975 50.254002 121.066017 -1296 " 1?-BROMO-3A?,4L,5,6,7,7A?-HEXAHYDROINDAN-4-OL-ACETATE" C11H17BrO2 596 770 41.80% 65767-74-0 w9n11 350978 " 1H-Pyrazole-3-carboxylic acid [(2,6-dimethyl-phenylcarbamoyl)-phenyl-methyl]-amide" C20H20N4O2 576 714 19.00% mainlib 82793 " 1H-Pyrazole-3-carboxylic acid [(2,6-dimethyl-phenylcarbamoyl)-phenyl-methyl]-amide" C20H20N4O2 576 714 19.00% w9n11 583066 met_514 21853 500 500 500 500 500 500 500 500 500 500 4250 2426 500 500 500 500 500 14.41554373 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.05324713 11.24436384 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met514 8.935064935 0.177263043 -1.01630962 -0.810795366 -0.907767027 -0.695085804 -0.623546599 -0.949746451 8.965784285 10.78237077 8.965784285 9.994938565 9.725310801 8.965784285 0 0 0 0 0 0 9.68683774 0.925563587 0.204854093 0 0 0 0 C11H17BrO2 2.409082107 black 1.131492024 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10175 1 45 9918 33.286999 105.034325 -431 " 1-hydroxymethyl-3,3,5,5-tetramethyl-4-(1-methylethenyl)cyclohexane" C14H26O 616 855 54.10% 113831-05-3 w9n11 210820 2-(3-Oxopropyl)-2-cyclohexen-1-one C9H12O2 522 900 4.43% w9n11 70643 6-Nitro-o-cresol C7H7NO3 515 608 3.39% w9n11 72744 met_155 8250 7521 6585 5142 4556 500 4097 3513 3442 3451 3668 3663 3639 4549 4477 2893 3419 3424 13.0101784 12.87670878 12.68496773 12.32811389 12.15355203 8.965784285 12.00035218 11.77848786 11.74903138 11.75279876 11.84077792 11.83880999 11.82932634 12.15133372 12.1283166 11.49835061 11.73935871 11.74146699 met155 11.48051948 0.074613233 -0.406409922 -0.248215527 -0.100915854 -0.035604547 -0.113267553 -0.205645833 11.14915007 12.85728497 11.84262381 11.81079556 12.03632555 11.65972543 0 0 0 0 0 0 12.04135106 0.925905242 0.127572153 0 0 0 0 C14H26O 3.155415873 black 0.467772525 0.297715986 0.272081234 0.088452867 -0.036804754 -0.996562187 0.127342821 0.204439867 0.171672608 -0.06063718 0.253562485 -0.91438692 -0.912222436 0.103825727 0.187182822 -0.937350513 0.031667147 0.085770509 15607 1 14 9918 33.286999 105.034325 -550 " (1-Acetyl-5-formyl-6-methylcycvlohexa-2,4-dienyl)acetic Acid Ethyl Ester" C14H18O4 643 744 55.00% w9n11 323530 1-[(4-Acetoxy)benzoyl]-4-[(2-formyl)anilino]piperidine C21H22N2O4 626 735 30.00% w9n11 619150 " 2-(N,N-dimethylcarbamoyl)-2-methoxy-2-phenylacetic acid" C12H15NO4 556 659 4.36% w9n11 286059 met_257 8250 7521 6585 5142 4556 500 4097 3513 3442 3451 3668 3663 3639 4549 4477 2893 3419 3424 13.0101784 12.87670878 12.68496773 12.32811389 12.15355203 8.965784285 12.00035218 11.77848786 11.74903138 11.75279876 11.84077792 11.83880999 11.82932634 12.15133372 12.1283166 11.49835061 11.73935871 11.74146699 met257 11.48051948 0.074613233 -0.406409922 -0.248215527 -0.100915854 -0.035604547 -0.113267553 -0.205645833 11.14915007 12.85728497 11.84262381 11.81079556 12.03632555 11.65972543 0 0 0 0 0 0 12.04135106 0.925905242 0.127572153 0 0 0 0 C14H18O4 3.155415873 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.523626331 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 7620 1 86 10990 36.884003 177.054794 -1176 (4-Hydroxyphenyl)phenylmethanol C13H12O2 412 470 24.80% 833-39-6 mainlib 48211 (4-Hydroxyphenyl)phenylmethanol C13H12O2 412 470 24.80% 833-39-6 w9n11 182612 " Acetic acid, 5,5-dimethyl-6-(3-methyl-buta-1,3-dienyl)-7-oxa-bicyclo[4.1.0]hept-1-ylmethyl ester" C16H24O3 364 375 5.14% mainlib 11695 met_106 7598 5575 4432 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.891404 12.44475609 12.11374217 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met106 16.5021645 0.011297979 -1.01630962 -0.350454348 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.48330075 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.669287578 0.927243524 0.048467697 0 0 1 1 C13H12O2 4.800313946 black -0.331855533 -0.324826026 -0.394681484 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 26048 1 74 13830 46.412998 57.070541 -474 Pentatriacontane (CAS) C35H72 786 981 31.50% 630-07-9 w9n11 765471 Hexatriacontane (CAS) C36H74 771 966 19.10% 630-06-8 w9n11 772636 Docosane (CAS) C22H46 767 962 16.10% 629-97-0 w9n11 493292 met_533 733876 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 19.48517679 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met533 9.108225108 0.16758243 -1.01630962 -0.342966389 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.47224845 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.667077118 0.927455546 0.197886007 0 0 0 0 C35H72 1.229624102 black -0.22030774 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 15528 1 44 9460 31.751001 147.045242 -733 " 7,10-dithiabicyclo[4.4.1]undeca-1,3,5,8-tetraene" C9H8S2 741 780 31.00% 85616-75-7 w9n11 130051 " 2',6'-Dichloro-2,4,6-trimethylbenzanilide" C16H15Cl2NO 739 878 28.60% w9n11 483486 " anti-3-(Methoxycarbonyloxy)-2-methyl-1-[(2,4,6-trimethyl)phenyl]hexa-4-en-1-one" C18H24O4 730 864 20.80% w9n11 476488 met_253 20827 21056 25488 1835 722 1195 1208 1296 1229 2342 500 500 1184 1169 1133 1174 1240 1121 14.34616742 14.36194377 14.63753055 10.84156435 9.495855027 10.2227949 10.23840474 10.33985 10.2632692 11.19352536 8.965784285 8.965784285 10.20945337 10.19105921 10.14593215 10.19721669 10.27612441 10.13057056 met253 9.835497836 0.131752695 -0.676375699 0.187856563 -0.539277498 -0.563523648 -0.708951862 -0.60840804 10.18673809 14.44854725 10.28050798 9.708364643 10.18214824 10.20130389 0 0 1 1 0 2 10.9641744 0.929093037 0.17919689 0 0 0 0 C9H8S2 4.631200194 black -1.418631617 -0.540425297 -0.106139241 -1.031289174 -0.882262859 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 28594 0.999944 99 13416 45.023998 121.068344 -1176 3-(3-Methylbenzyl)-2-naphthoic acid C19H16O2 405 511 47.60% 69653-11-8 w9n11 399553 2-(3-Methylbenzyl)-1-naphthoic acid C19H16O2 392 495 30.80% 69653-22-1 w9n11 399554 FERTENICIN C22H30O4 357 747 7.72% w9n11 604375 met_607 37510 500 500 500 500 500 500 500 500 500 500 7976 500 500 500 500 500 500 15.19498764 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.96144969 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met607 8.96969697 0.175289478 -1.01630962 -0.738867784 -0.907767027 -0.909665007 -0.53624389 -0.949746451 8.965784285 11.0421854 8.965784285 10.29767275 8.965784285 8.965784285 0 0 0 0 0 0 9.647442203 0.929343146 0.203440893 0 0 0 0 C19H16O2 2.688973645 black 1.189819959 1.160341659 1.115174683 1.165933657 1.132028869 0.921306199 0.858719138 0.78558264 0.694050007 1.052521187 0.88328695 0.707680985 0.928092599 0.966882131 0.975332096 1.104678938 1.041149331 1.123079102 3061 0.993803 71 11175 37.505001 149.096115 -1275 " 2,2,6-Trimethylhepta-3,5-dienenitrile" C10H15N 516 762 25.60% w9n11 65035 4-Hydroxy-3-[1'-methyl-2'-phenyl-2'-propoxy]ethyl-1-oxaspiro[4.5]dec-3-en-2-one C21H28O4 481 884 6.43% w9n11 574975 " N-Isopropylfuro[2,3-c]pyrrole" C9H11NO 477 799 5.43% w9n11 64725 met_57 21294 12488 11610 10999 9636 500 6271 500 4936 10870 6386 3905 8002 5533 5659 12074 9832 12838 14.37815936 13.60825482 13.50308035 13.42508474 13.23421868 8.965784285 12.6144798 8.965784285 12.26912668 13.40806432 12.64069684 11.93110683 12.96614491 12.43384621 12.46633142 13.55961609 13.2632692 13.64813285 met57 7.0995671 0.311737426 -0.203633902 0.018820246 -0.256136286 0.130525048 0.126800274 0.300180097 11.87502924 13.82983151 11.28313026 12.659956 12.62210751 13.49033938 0 1 0 0 0 1 12.77707293 0.929401382 0.343069411 0 0 0 0 C10H15N 3.975366245 black 1.305685553 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 19658 0.995061 154 15072 50.580002 71.086029 -1486 " Trimethyl 2-phenyl-5-(4'-methoxyphenyl)-3-pyrroline-2,3,4-tricarboxylate" C23H23NO7 374 721 31.60% 131786-20-4 w9n11 708930 " METHYL ESTER OF 2,3,4,5,5-PENTAKIS(METHOXYCARBONYL)CYCLOPENTADIEN-1-YLACETIC ACID" C18H20O12 367 530 24.20% 38135-79-4 w9n11 712103 4-Triphenylphosphoraylideneundec-6-yn-5-one C29H31OP 363 386 20.40% w9n11 710735 met_337 500 500 558812 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 19.09200348 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met337 9.108225108 0.16758243 -1.01630962 -0.378466866 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.34119068 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.640865564 0.929977109 0.197886007 0 0 0 0 C23H23NO7 1.405417679 black 0.366593887 0.50564998 0.437687423 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 0.492024291 -0.937350513 -0.944790729 -0.967098111 30283 0.665235 196 15072 50.580002 71.086029 -1562 Nonacosane (CAS) C29H60 581 590 8.46% 630-03-5 w9n11 688156 Docosane (CAS) C22H46 578 610 7.48% 629-97-0 w9n11 493274 " Hexadecane, 2,6,10,14-tetramethyl- (CAS)" C20H42 567 729 5.13% 638-36-8 w9n11 416903 met_678 500 500 558812 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 19.09200348 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met678 9.108225108 0.16758243 -1.01630962 -0.378466866 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.34119068 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.640865564 0.929977109 0.197886007 0 0 0 0 C29H60 1.405417679 black -1.418631617 1.269955399 -1.266897303 -1.031289174 -1.021077498 0.415818124 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.022849048 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 6235 1 12 7624 25.591 110.036079 125 ?2-(methylsulphinyl)-1-(2'-furyl)ethanol C7H10O3S 999 999 14.70% 123456-28-0 w9n11 116322 " 5-(1-Methyl-2-oxo-3,4-dihydropyridin-4-yl)-1-methyl-5,6-dihydropyridin-2(1H)-one isomer" C12H16N2O2 996 996 13.00% w9n11 236231 ?-2-(methylsulphinyl)-1-(2'-furyl)ethanol C7H10O3S 995 995 12.50% 123456-29-1 w9n11 116321 met_73 11055 10520 9234 500 8564 6639 10079 8313 8121 12681 8320 6494 6294 500 7987 500 4968 5058 13.4324114 13.36084708 13.17274002 8.965784285 13.06406908 12.69675024 13.29906489 13.0211535 12.98744167 13.6303809 13.02236781 12.66489167 12.61976146 8.965784285 12.963438 8.965784285 12.27844946 12.30435132 met73 12.62337662 0.049422249 -0.288823505 -0.12102706 0.252376589 -0.185436729 0.253803198 -0.338862918 11.57553453 13.3219995 13.10255335 13.10588013 11.51632792 11.18286169 0 0 0 1 1 2 12.44592452 0.930066265 0.095496823 0 0 1 1 C7H10O3S 4.299795983 black 0.62881678 0.603177378 0.590630637 -0.237960214 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 0.951519163 -0.89416719 0.972095681 -0.912222436 1.075399589 0.981773784 -0.937350513 -0.944790729 0.169535955 2673 1 35 7624 25.591 73.029228 -1006 " (3R)-3,6-bis(1'-ethoxyethoxy)-2,2,6-trimethylcyclohexane-1-methanol" C18H36O5 700 861 10.70% w9n11 547108 " 1,3-Dioxolane, 2-heptyl-" C10H20O2 694 746 8.44% 4359-57-3 mainlib 40726 " 1,3-Dioxolane, 2-heptyl-" C10H20O2 694 746 8.44% 4359-57-3 w9n11 113995 met_54 156304 115071 86193 2729 59843 500 2284 3254 500 41297 500 43884 500 51524 41502 31997 500 500 17.25399517 16.81216477 16.39528309 11.41415668 15.86889488 8.965784285 11.15734694 11.66799854 8.965784285 15.33374936 8.965784285 15.42140741 8.965784285 15.65295698 15.34089324 14.96564903 8.965784285 8.965784285 met54 7.359307359 0.288892482 -0.144493496 0.8370431 -0.448285875 0.334012795 0.304459466 -0.394373148 12.08294528 16.82048101 10.59704325 13.24031369 13.31987817 10.9657392 0 1 0 0 1 2 12.98869106 0.930266585 0.319876865 0 0 0 0 C18H36O5 2.853707475 black -0.497945589 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.782417459 -0.894633495 -0.952450498 -0.73153203 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.571133592 -0.674163467 315 1 33 7624 25.591 73.029228 -1116 2-Trimethylsilyl-4-methylpentene C9H20Si 648 842 28.50% w9n11 80285 4-trimethylsilyl-3-butyl-2-butanoic acid C11H22O2Si 644 836 24.00% 105993-81-5 w9n11 220016 " Methyl 6,6-(ethylenedioxy)hex-2-ynoate" C9H12O4 624 821 11.00% 79975-89-6 w9n11 140199 met_6 156304 115071 86193 2729 59843 500 2284 3254 500 41297 500 43884 500 51524 41502 31997 500 500 17.25399517 16.81216477 16.39528309 11.41415668 15.86889488 8.965784285 11.15734694 11.66799854 8.965784285 15.33374936 8.965784285 15.42140741 8.965784285 15.65295698 15.34089324 14.96564903 8.965784285 8.965784285 met6 7.359307359 0.288892482 -0.144493496 0.8370431 -0.448285875 0.334012795 0.304459466 -0.394373148 12.08294528 16.82048101 10.59704325 13.24031369 13.31987817 10.9657392 0 1 0 0 1 2 12.98869106 0.930266585 0.319876865 0 0 0 0 C9H20Si 2.853707475 black -1.418631617 -1.255579027 -1.266897303 0.161621485 0.089062253 -0.154152456 -0.929047357 -0.899620229 -0.284183554 0.171824556 0.006131847 -0.128272786 -0.912222436 -0.155103673 -0.914764625 0.22038547 0.113097765 -0.213284733 27119 1 13 3265 10.966 214.981689 -211 o-(Methylamino)phenyl 2-thienyl ketone C12H11NOS 850 850 34.90% w9n11 227866 3-(2-Phenylthioethynyl)cyclohexane C14H16S 848 848 32.20% w9n11 226526 Methyl 2-exo-Amino-6-endo-(methylthio)bicyclo[2.2.1]-heptane-2-endo-carboxylate C10H17NO2S 834 834 20.20% 127572-42-3 w9n11 222477 met_556 9045 5833 4342 1868 1283 1008 1866 991 1750 1878 1708 2446 1780 2604 2001 1877 1285 2059 13.14290479 12.51002236 12.08414401 10.86727874 10.32530546 9.977279923 10.86573327 9.952741247 10.77313921 10.87498135 10.73809226 11.25620869 10.79766153 11.34651373 10.96650545 10.87421293 10.32755264 11.00772811 met556 13.47186147 0.036125567 -0.619258163 -0.32415894 -0.468606054 -0.31995541 -0.354756415 -0.460579826 10.38995471 12.57902372 10.53053791 10.95642743 11.03689357 10.7364979 0 0 0 0 0 0 11.16787611 0.930342941 0.076784538 0 0 1 1 C12H11NOS 19.60438528 black 1.196572786 1.141647355 1.157309502 1.158827765 0.958056047 1.035637459 1.119972385 1.070113187 1.095413998 1.153150701 1.093042391 1.033900586 1.198170827 1.150611121 1.052305577 1.240198069 1.223486982 1.198297272 29952 1 47 13198 44.292 119.065956 -1275 " (ent)-16?,17-Dihydroxy-Kauran-19-oic Acid - Methyl Ester" C21H34O4 519 604 32.30% w9n11 587699 " ETHYL ESTER OF 1,2-BENZOPYRONYL-3-BENZOIC ACID" C18H14O4 515 667 27.30% 1094-60-6 w9n11 448981 " Ethyl 3-iodo-4,4,4-trifluoro-2(Z)-butenoate" C6H6F3IO2 510 672 22.00% w9n11 446845 met_657 12113 21357 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.5642686 14.38242139 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met657 9.108225108 0.16758243 -1.01630962 -0.406301651 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.30415809 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.633459046 0.930692106 0.197886007 0 0 0 0 C21H34O4 2.688204552 black 1.445570416 1.382992194 1.367397271 1.435103713 1.369402967 1.145742693 1.061643053 0.983096312 0.886556102 1.287633448 1.098203102 0.954033074 1.169200435 1.191164419 1.210270298 1.347779511 1.270554532 1.357954281 6915 0.965456 26 9420 31.615999 83.080841 -367 4.xi.Chloro-cadin-11-ene C15H25Cl 603 614 76.00% w9n11 296358 2-PHENYL-4-METHYL-5(4H)-PHENYLCARBAMOYLOXYTHIAZOLE C17H14N2O2S 494 747 4.92% 60027-11-4 w9n11 491431 TRANS-1-ISOBUTYRYL-2-BROMO-CYCLOPROPANE C7H11BrO 484 604 3.47% 66236-42-8 w9n11 153816 met_88 4177 3939 2494 500 500 500 500 500 500 500 500 500 500 500 500 500 500 1575 12.02825143 11.9436137 11.28424575 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.62113611 met88 12.05194805 0.060819891 -1.01630962 -0.551408464 -0.907767027 -0.909665007 -0.920334869 -0.797958268 8.965784285 11.75203696 8.965784285 8.965784285 8.965784285 9.517568228 0 0 0 0 0 0 9.633391608 0.930698621 0.111933381 0 0 0 0 C15H25Cl 2.627810084 black 0.886624846 0.945773264 0.616863695 1.22540245 1.30984472 1.310708488 1.416693996 1.45108375 1.625816618 1.185530688 1.323264112 1.505347285 1.453385147 1.519703365 1.492435012 0.966633713 0.945410925 1.085479402 21036 1 38 13763 46.188 71.086037 -442 " (4RS,5S)-5-Methylhept-2-en-4-ol" C8H16O 704 972 54.40% w9n11 34692 " (R)-Tetrahydro-4,4-dimethyl-2-oxofuranyl 2-Diazo-3-oxobutanoate" C10H14O5 628 902 6.85% w9n11 219398 " 3-hydroxy-4,4-dimethyldihydro(2-13C)furan-2-one" C6H10O3 618 889 4.84% w9n11 36316 met_384 506122 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 18.94912566 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met384 9.108225108 0.16758243 -1.01630962 -0.39243353 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.29356474 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.631340376 0.930896836 0.197886007 0 0 0 0 C8H16O 1.539058565 black 1.249297372 0.823912389 0.281612536 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.19142172 -0.944790729 -0.967098111 29763 1 57 13437 45.093998 121.066513 291 " (Z)-2,6-DI-T-BUTYL-1-METHOXY-4-(4-METHOXYPHENYL)-1-OXO-1.LAMBDA.*5-PHOSPHA-2,4-CYCLOHEXADIENE" C21H31O3P 795 795 98.30% 62496-94-0 w9n11 611893 " 7,8-dihydro-6-hydroxy-4-methoxy-5,12-naphthacenedione" C19H14O4 423 747 0.98% 84810-71-9 w9n11 481845 " 5?-androstane-2?,3?,16?,17?-tetrol" C19H32O4 397 594 0.29% 121209-70-9 w9n11 527809 met_645 39552 500 500 500 500 500 500 500 500 500 500 6163 500 500 500 500 500 500 15.27146303 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.58941708 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met645 8.96969697 0.175289478 -1.01630962 -0.731810587 -0.907767027 -0.909665007 -0.572006237 -0.949746451 8.965784285 11.0676772 8.965784285 10.17366188 8.965784285 8.965784285 0 0 0 0 0 0 9.627738387 0.931245109 0.203440893 0 0 0 0 C21H31O3P 2.684758912 black 1.445570416 1.382992194 1.367397271 1.435103713 1.369402967 1.145742693 1.061643053 0.983096312 0.886556102 1.287633448 1.098203102 0.954033074 1.169200435 1.191164419 1.210270298 1.347779511 1.270554532 1.357954281 23347 1 15 13731 46.080002 71.08606 -788 " (5E)-2,7-Dimethylocta-5,7-dien-3-one" C10H16O 523 895 77.20% w9n11 72174 " (2E)-1-O-Acetyl-3,6-dimethyl-6-formyl-2-hepten-1-ol" C12H20O3 463 999 13.70% w9n11 215277 " (1,2,4-cis)-1-Methyl-4-isopropyl-1,2,4-trihydroxycyclohexane" C10H20O3 395 512 2.07% w9n11 150395 met_449 485147 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 18.88806243 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met449 9.108225108 0.16758243 -1.01630962 -0.398068484 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.27321033 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.627269494 0.931290465 0.197886007 0 0 0 0 C10H16O 1.542666166 black -1.418631617 -0.564521394 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.16178386 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.287809708 27300 0.995223 177 15111 50.710003 71.086029 -1275 " Butane, 2-bromo-2-methyl-" C5H11Br 545 898 30.70% 507-36-8 w9n11 65322 " Butane, 2-bromo-2-methyl- (CAS)" C5H11Br 545 898 30.70% 507-36-8 w9n11 65324 " 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)- (CAS)" C10H18O 544 908 29.50% 562-74-3 w9n11 75926 met_562 500 500 472763 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 18.8507576 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met562 9.108225108 0.16758243 -1.01630962 -0.400747815 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.26077539 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.624782506 0.931531105 0.197886007 0 0 0 0 C5H11Br 1.401814727 black 0.674283832 0.656049093 0.719493693 -1.031289174 -0.129528403 -0.996562187 -0.929047357 -0.899620229 -0.436805622 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 0.135536848 -0.937350513 -0.286668465 -0.967098111 39328 1 12 5937 19.93 109.077057 -302 4-METHYL-2-OXO-3-PYRROLIN-3-METHYL CARBOXYLIC ACID C7H9NO3 737 876 85.50% 66385-31-7 w9n11 77513 " 3A,4,5,7A-TETRAHYDRO-2-METHYLBENZOXAZOL" C8H11NO 654 702 8.38% 70475-74-0 w9n11 45897 2-(2-Oxopropyl)-3-furancarbaldehyde C8H8O3 586 715 1.27% 87773-67-9 w9n11 69667 met_873 2150 2001 1603 500 500 500 1297 500 500 758 500 500 500 500 500 769 500 1403 11.07012094 10.96650545 10.64655871 8.965784285 8.965784285 8.965784285 10.34096276 8.965784285 8.965784285 9.566054038 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.586839788 8.965784285 10.45429929 met873 14.89177489 0.021115372 -1.01630962 -0.785858231 -0.777140958 -0.909665007 -0.863377251 -0.755768871 8.965784285 10.89439504 9.424177111 9.165874202 8.965784285 9.668974455 0 0 0 0 0 0 9.623841018 0.931622236 0.055021787 0 0 1 1 C7H9NO3 5.473008379 black 1.050442311 0.980185407 0.974250737 1.02533893 0.999929584 0.999500923 1.005031444 0.953692822 0.91033657 1.089076965 0.976442046 0.878117448 0.991029273 0.993262891 0.991239093 1.024798549 1.023926609 1.007771747 27422 1 74 15314 51.391998 277.077911 103 " (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-" C24H47NO3Si2 973 999 29.20% w9n11 736956 " (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one" C20H34O2Si 966 992 22.40% w9n11 552490 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester C14H16ClN5O3 962 989 18.90% w9n11 557746 met_568 458474 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 18.8064804 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met568 9.108225108 0.16758243 -1.01630962 -0.405596926 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.24601632 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.621830692 0.931816883 0.197886007 0 0 0 0 C24H47NO3Si2 5.391460184 black 0.09038255 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30701 1 90 14413 48.368999 57.070477 -1006 Tetracosane (CAS) C24H50 691 927 19.60% 646-31-1 w9n11 561868 Nonacosane (CAS) C29H60 673 860 10.10% 630-03-5 w9n11 688161 Heptacosane (CAS) C27H56 671 909 9.33% 593-49-7 w9n11 645269 met_712 500 423109 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 18.69066985 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met712 9.108225108 0.16758243 -1.01630962 -0.446447712 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.20741281 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.614109989 0.932565188 0.197886007 0 0 0 0 C24H50 1.179897831 black -1.418631617 1.236611159 -1.266897303 0.277829647 0.159308552 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.225281881 -0.300269938 -0.902007961 -0.914764625 -0.937350513 -0.206296968 0.095545609 25510 1 75 15271 51.247002 277.077789 106 " (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-" C24H47NO3Si2 997 999 28.20% w9n11 736956 " (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one" C20H34O2Si 990 992 21.60% w9n11 552490 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester C14H16ClN5O3 987 989 19.10% w9n11 557746 met_496 414478 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 18.660936 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met496 9.108225108 0.16758243 -1.01630962 -0.419027855 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.19750152 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.612127732 0.932757505 0.197886007 0 0 0 0 C24H47NO3Si2 5.406712162 black 0.246060233 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.170172555 0.011504306 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47614 1 75 7397 24.829 326.966003 -539 " 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose" C15H20O6S 778 876 25.60% w9n11 536266 n-Hexadecyloxy(triethyl)silane C22H48OSi 761 850 14.00% w9n11 600476 " (R)-2-(N,N-Dibenzylamino)-3-chloro-1,1,1-trifluoropropane" C17H17ClF3N 760 851 13.40% w9n11 534534 met_1057 247916 124908 173749 17949 12465 53218 34745 35120 40121 56099 41020 30784 56551 19111 19170 31965 34457 27186 17.91949186 16.93050635 17.40664515 14.13161585 13.60559526 15.69962667 15.08451776 15.10000522 15.29206994 15.77568743 15.32403987 14.90989308 15.78726492 14.22211565 14.22656272 14.96420547 15.07250948 14.73057628 met1057 13.05627706 0.042150917 0.51920129 1.002416357 0.828129468 0.734047303 0.886478036 0.695893062 14.47894593 17.41888112 15.15886431 15.33654013 14.74531443 14.92243041 0 0 0 0 0 0 15.51640608 0.933137858 0.085404848 0 0 1 1 C15H20O6S 13.16871412 black 1.060129946 0.875277267 1.071841857 0.408296393 0.278256719 0.871050758 0.814579629 0.811841658 0.857967118 0.986057291 0.873597258 0.799779558 1.01496226 0.601250377 0.585929273 0.728368532 0.740593681 0.618716972 17055 1 199 12105 40.625 179.106354 -702 " (2R)-2,5-Dihydro-3,6-dimethoxy-2-isopropyl-5-spiro(3-cyclopentene)" C13H20N2O2 581 681 48.80% w9n11 283017 " ent-10?-Hydroxy-3.alpah.-((methylsulfonyl)oxy)-16-oxo-17,20-dinor-9?,15?-cyclogibberella-1,11-diene-7,19-dioic Acid 7-(Methylester)" C20H20O8S 573 699 36.40% 127472-77-9 w9n11 702868 " ent-1?-Acetoxy-10?-hydroxy-16-oxo-17,20-dinor-9?,15?-cyclogibberella-2,11-diene-7,19-dioic Acid 7-(Methyl ester)19,10-Lactone" C21H20O7 536 651 8.85% 127472-79-1 w9n11 650693 met_292 65421 49539 41603 25163 500 5523 5033 15819 13894 500 16891 12088 4111 5136 9802 500 500 14008 15.99746619 15.59627713 15.34439994 14.61901631 8.965784285 12.43123641 12.29720288 13.94937078 13.76217438 8.965784285 14.04396712 13.56128795 12.00527366 12.32642949 13.25886043 8.965784285 8.965784285 13.77396337 met292 8.623376623 0.195893071 -0.170794483 0.515600936 0.315078811 0.105156656 -0.007959918 -0.508858447 12.00534567 15.64604775 13.33624935 12.19034645 12.53018786 10.56851065 0 0 0 0 1 1 12.85426841 0.933957911 0.224706972 0 0 0 0 C13H20N2O2 4.408771791 black 1.475132813 1.416440233 1.482440953 0.971741916 0.914689624 0.741378953 1.174145536 1.588415549 1.185365146 1.272003809 0.761788161 1.627204643 -0.912222436 0.883161486 0.833044147 1.051186264 1.20095916 1.11513983 30022 0.854448 58 14414 48.372002 71.085922 -1647 " Eicosane, 10-hexyl-10-methyl-" C27H56 550 619 18.90% 55282-32-1 mainlib 24331 " Eicosane, 10-hexyl-10-methyl-" C27H56 550 619 18.90% 55282-32-1 w9n11 645253 " Eicosane, 10-hexyl-10-methyl- (CAS)" C27H56 550 619 18.90% 55282-32-1 w9n11 645254 met_661 500 340072 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 18.3754807 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met661 9.108225108 0.16758243 -1.01630962 -0.474555944 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.10234976 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.593097379 0.934607868 0.197886007 0 0 0 0 C27H56 1.469567499 black -0.494613282 -0.397182571 0.435093432 1.015388767 1.071033365 0.830508862 1.308891475 1.309551375 1.261817272 1.530804483 1.856415651 2.161249524 0.746200041 0.724306512 0.814052725 1.906347296 1.98671166 1.958493139 29448 0.942235 51 14754 49.513 81.070007 -937 " 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline" C11H10Cl3NO 501 501 77.80% w9n11 400104 " 1-Trichloroacetyl-1,2,3,4-tetrachloroquinoline" C11H10Cl3NO 455 455 16.40% w9n11 400105 N-(2'-hydroxy-5'-methylphenyl)-4-(methylbenzenesulfon)amide C14H9D6NO3S 411 411 3.55% 81256-17-9 w9n11 400578 met_635 26741 500 500 500 500 500 6048 500 500 500 500 500 500 500 500 500 500 500 14.7067658 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.56224242 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met635 10.16450216 0.117893236 -1.01630962 -0.783921208 -0.566145051 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.87944479 10.16460366 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.588280261 0.935077411 0.165969178 0 0 0 0 C11H10Cl3NO 1.637347909 black -0.098920911 -1.255579027 -0.169955358 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.364599042 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.027954755 -0.068242474 -0.252059624 0.084612059 -0.110561878 21408 1 45 15819 53.085999 277.077759 106 " (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-" C24H47NO3Si2 999 999 28.20% w9n11 736956 " (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one" C20H34O2Si 992 992 21.60% w9n11 552490 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester C14H16ClN5O3 989 989 19.10% w9n11 557746 met_394 321370 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 18.29387573 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met394 9.108225108 0.16758243 -1.01630962 -0.452900411 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.0751481 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.587657048 0.935138193 0.197886007 0 0 0 0 C24H47NO3Si2 5.219413107 black 0.153811209 -1.255579027 -1.266897303 -1.031289174 -0.997536113 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.958461724 7180 1 26 7373 24.747999 68.053314 -1424 " (1S*,5R*,6S)-Tricyclo[4.3.2.0(1,5)]undecan-5-ol" C11H18O 586 752 27.70% 92406-69-4 w9n11 100334 " Cyclohexanol, 1-ethynyl- (CAS)" C8H12O 564 712 10.90% 78-27-3 w9n11 29053 2-Methylene-3-(2-methylpropyl)cyclopentanone C10H16O 560 791 9.23% w9n11 72075 met_94 3758 3713 3807 500 500 500 500 500 500 748 500 500 500 500 500 500 500 500 11.87574935 11.8583696 11.89443885 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.54689446 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met94 16.69264069 0.010481752 -1.01630962 -0.516727311 -0.907767027 -0.909665007 -0.86519524 -0.949746451 8.965784285 11.87618594 8.965784285 9.159487676 8.965784285 8.965784285 0 0 0 0 0 0 9.586605293 0.935240788 0.048467697 0 0 1 1 C11H18O 2.74985117 black 0.641253092 0.612347952 0.666461876 1.640712689 1.627111908 1.610405177 1.581513687 1.513012646 1.496635036 -0.952450498 0.978622908 0.993151 1.328075511 1.319217621 1.233229347 0.850887186 0.957548859 0.984782961 18824 1 70 11097 37.243 133.066345 -1844 Tetrahydrodesoxycytisine C11H20N2 427 629 9.14% w9n11 131865 Dodecanoyl chloride (CAS) C12H23ClO 414 430 5.90% 112-16-3 w9n11 230825 Z-7-Pentadecenol C15H30O 410 449 4.98% mainlib 69857 met_324 6745 4871 3631 2414 500 500 500 500 500 3514 500 500 959 639 500 3009 2655 2613 12.71960273 12.25000227 11.82615121 11.23720996 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.77889848 8.965784285 8.965784285 9.905387005 9.319672121 8.965784285 11.55506839 11.37449615 11.35149141 met324 14.1991342 0.027489124 -0.805313476 -0.410237497 -0.907767027 -0.787444276 -0.653407736 -0.269720693 9.722926177 12.26525207 8.965784285 9.903489015 9.396947804 11.42701865 0 1 0 1 0 2 10.39169836 0.93564361 0.065061594 0 0 1 1 C11H20N2 3.572922294 black 0.63204823 0.701182356 0.752350279 -0.053085247 -0.098636125 -0.996562187 -0.014197792 -0.899620229 -0.118271457 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 13413 1 51 9640 32.355 83.082718 -1051 " (1R*,8S*,9R*,14S*)-10,13-Dipropyl-15-oxatetracyclo[6.6.1.0(2,7).0(9,14)]pentadeca-2,4,6,10,12-pentaene" C20H24O 529 951 34.20% w9n11 411082 1-Octadecanol (CAS) C18H38O 512 754 18.60% 112-92-5 w9n11 383101 1-Heptadecanol (CAS) C17H36O 472 761 4.32% 1454-85-9 w9n11 342701 met_216 3960 500 2845 500 500 500 500 1311 500 500 1136 500 500 1123 500 500 500 500 11.95128471 8.965784285 11.47421294 8.965784285 8.965784285 8.965784285 8.965784285 10.35645197 8.965784285 8.965784285 10.14974712 8.965784285 8.965784285 10.13314221 8.965784285 8.965784285 8.965784285 8.965784285 met216 9.281385281 0.158360603 -1.01630962 -0.806525697 -0.778433856 -0.798380766 -0.810610466 -0.949746451 8.965784285 10.79709398 9.42934018 9.360438563 9.354903594 8.965784285 0 0 0 0 0 0 9.58151212 0.935737927 0.197886007 0 0 0 0 C20H24O 2.567847875 black 0.171831325 -0.782552971 -0.547487467 -0.851477092 -1.021077498 -0.832727105 -0.814285493 -0.899620229 -0.894633495 -0.777266026 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.712696177 -0.944790729 -0.731627104 25795 0.942156 33 15190 50.976002 277.077393 -257 " 15,15'-Didehydro-12'-apo-lycopinal" C25H32O 752 946 59.70% 86004-70-8 w9n11 584331 " tris(3,5-di-t-butylpyrazolato)bis(triphenylphosphine oxide)lanthanum(III)-1,2-dimethoxyethane" C73H97LaN6O4P2 735 924 32.60% w9n11 819114 [(tert-Butoxycarbonyl)(4-methylphenylsulfinyl)methylene]triphenylphosphorane C31H31O3PS 678 782 6.11% w9n11 776057 met_512 296416 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 18.1772638 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met512 9.108225108 0.16758243 -1.01630962 -0.463661435 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.03627746 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.579882919 0.935897063 0.197886007 0 0 0 0 C25H32O 5.435447703 black -1.418631617 -1.255579027 0.323133446 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 7227 1 36 10335 34.686001 71.048927 320 " 1-(Deuterohydroxy)-1,3-dimethyl-1H-isoindole" C10H10DNO 833 869 96.40% w9n11 88927 " 2-Butenoic acid, 3-(methylamino)-, ethyl ester" C7H13NO2 500 664 0.96% 870-85-9 w9n11 55369 " 2-Butenoic acid, 3-(methylamino)-, ethyl ester" C7H13NO2 500 664 0.96% 870-85-9 mainlib 71156 met_98 5319 3110 4323 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.37693932 11.60269887 12.07781712 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met98 15.65367965 0.015738588 -1.01630962 -0.476341202 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.01915177 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.576457782 0.936231798 0.048467697 0 0 1 1 C10H10DNO 2.048345873 black 0.510268444 0.484408211 0.517471563 0.624280259 0.63786949 0.673799075 0.685279816 0.659100108 0.604744638 0.782046787 0.711216255 0.594832889 0.753027159 0.626925001 0.666153718 0.809220241 0.793989615 0.724120644 11019 1 65 10064 33.777 71.049049 -349 9-Anthracenecarboxaldehyde (CAS) C15H10O 756 852 19.00% 642-31-9 w9n11 199658 " Ethyl 6-acetyl-1,3,5-cycloheptatriene-1-carboxylate" C12H14O3 752 847 16.00% w9n11 197839 1-[2-Hydroxy-4-methyl-3-(1-methylethyl)phenyl]-1-propanone C13H18O2 752 847 16.00% 129375-02-6 w9n11 198464 met_178 5632 3665 3435 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.45943162 11.83959748 11.74609438 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met178 15.65367965 0.015738588 -1.01630962 -0.478239592 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.01504116 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.57563566 0.936312178 0.048467697 0 0 1 1 C15H10O 2.103474228 black 0.385257047 0.34315878 0.378431497 0.444555239 0.426642686 0.465391282 0.471869178 0.416737163 -0.422324812 0.465216106 0.427491252 0.341759777 0.474438136 0.420371838 0.440763959 -0.937350513 0.369532252 0.02589589 13459 1 67 10643 35.719997 121.056816 -760 " 1?-BROMO-4-METHOXY-3A?,4?,5,6,7,7A?-HEXAHYDROINDANE" C10H17BrO 569 770 59.00% 65767-73-9 w9n11 270418 3-(11-Acetoxyundecyl)-5(S)-methyl-2(5H)-furanone C18H30O4 544 630 18.00% w9n11 492053 " 3,12-Dibora-2,4,11,13-tetraoxatricyclo[12.4.0.0(5,10)]octadecane, 3,12-diethyl-" C16H30B2O4 479 504 2.89% mainlib 89612 met_222 5197 3957 3389 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.34346334 11.95019135 11.72664392 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met222 15.65367965 0.015738588 -1.01630962 -0.480874977 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.00676621 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.573980669 0.936474033 0.048467697 0 0 1 1 C10H17BrO 3.389048885 black -0.537089358 -1.255579027 -0.502054131 -0.395148754 -1.021077498 -0.351782264 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.345818476 -0.912222436 -0.902007961 -0.914764625 -0.515244784 -0.944790729 -0.967098111 30759 1 40 14460 48.526001 57.070442 -494 " 2-Ethoxy-3,8,9-trimethoxybenzo[c]phenanthridin-12-ol" C22H21NO5 687 761 68.70% 131769-76-1 w9n11 642910 " 3-Acetyl-8,9-diethoxy-1,5,6,10b-tetrahydro-1-phenyl-(1,2,4)-triazolo[3,4-a]isoquinoline" C22H25N3O3 622 690 11.10% w9n11 642990 " 3-Acetyl-8,9-diethoxy-1,5,6,10b-tetrahydro-1-phenyl-1,2,4-triazolo[3,4-a]isoquinoline" C22H25N3O3 622 690 11.10% w9n11 642991 met_717 500 276627 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 18.07758245 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met717 9.108225108 0.16758243 -1.01630962 -0.501122193 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 12.00305034 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.573237496 0.936546731 0.197886007 0 0 0 0 C22H21NO5 1.176079644 black 0.090163331 0.084869263 0.080524155 0.224069116 -1.021077498 0.219112127 0.308268103 -0.899620229 -0.894633495 0.374790744 0.266917433 -0.91438692 -0.912222436 0.277603367 -0.914764625 0.367373181 -0.944790729 0.315347874 21618 0.998501 94 12367 41.504002 163.107788 -1421 " 2-Phenyl-3-(trimethylsilyl)-4,5-dihydrocyclopenta[b]furan" C16H20OSi 595 596 21.20% w9n11 342221 " (9bS*,9cS*)-1,2,9b,9c-Tetrahydro-8-methoxy-5-methyl-2a,5a-diazacyclopenta[i,j]fluoren-3-one" C15H16N2O2 590 591 17.10% w9n11 341519 " 12-Methoxy-19-norpodocarpa-4(18),8,11,13-tetraen-3-one" C17H20O2 590 591 17.10% w9n11 342518 met_405 9687 500 6810 500 500 500 1028 500 500 500 500 500 500 500 500 500 500 500 13.24183423 8.965784285 12.73343908 8.965784285 8.965784285 8.965784285 10.00562455 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met405 10.16450216 0.117893236 -1.01630962 -0.571133551 -0.808994214 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.6470192 9.312397706 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.571353952 0.936731034 0.165969178 0 0 0 0 C16H20OSi 3.929929167 black 1.13279555 1.247891709 1.216562476 0.909768656 0.848633558 0.724356459 1.058954912 1.268178884 1.033361543 1.034022074 0.684315685 1.250048396 0.76929488 0.943021217 0.911525385 0.993638326 1.145367486 0.989685731 25904 0.999593 75 13605 45.658001 189.12912 -1090 " 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline" C11H10Cl3NO 483 492 73.50% w9n11 400104 " 1-Trichloroacetyl-1,2,3,4-tetrachloroquinoline" C11H10Cl3NO 439 447 15.90% w9n11 400105 N-(2'-hydroxy-5'-methylphenyl)-4-(methylbenzenesulfon)amide C14H9D6NO3S 397 405 3.57% 81256-17-9 w9n11 400578 met_516 3390 4039 2125 500 500 500 500 500 500 1091 500 500 500 500 500 500 500 500 11.72706956 11.97978243 11.05324713 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.09143539 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met516 16.20779221 0.012681069 -1.01630962 -0.597310766 -0.907767027 -0.909665007 -0.813525547 -0.949746451 8.965784285 11.5866997 8.965784285 9.341001319 8.965784285 8.965784285 0 0 0 0 0 0 9.565010775 0.937352241 0.048467697 0 0 1 1 C11H10Cl3NO 4.142299616 black 0.090090231 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.02402211 -0.268484826 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 34079 1 11 1063 3.578 78.046494 120 Benzene (CAS) C6H6 962 962 30.20% 71-43-2 w9n11 3177 " 2-Butenedinitrile, (E)- (CAS)" C4H2N2 956 974 23.80% 764-42-1 w9n11 3152 BUT-2-ENEDINITRILE C4H2N2 956 974 23.80% w9n11 3156 met_814 252723 202905 226776 133006 172008 180080 1.76E+06 331107 1.56E+06 346544 154574 249839 566553 512759 506434 263233 197087 181255 17.94719744 17.63044489 17.79090844 17.0211318 17.39211614 17.45827844 20.747144 18.33693799 20.5731146 18.40267901 17.23793815 17.93063917 19.1118514 18.96792138 18.95001474 18.00598084 17.58847309 17.46766127 met814 18.07792208 0.006040386 1.30365806 1.102882548 2.154728327 1.948687722 1.603491173 1.459889841 17.29050879 17.78951692 19.88573219 17.85708545 19.00992917 17.68737173 0 0 0 0 0 0 18.44592709 0.937361874 0.048467697 0 0 1 1 C6H6 21.81288262 black 1.865014412 1.41513466 1.506599293 1.139353505 1.120688543 1.164819261 1.407631019 1.368330582 1.323332865 1.504474394 1.334889414 1.384813877 1.363262557 1.379751667 1.385390573 1.225146148 1.18598717 1.167756523 29882 0.998895 167 14124 47.398998 72.083145 -365 " Methyl 8,11a-dimethyl-9-oxo-5,6,9,11a-tetrahydro-4H-pyrido[3,2,1-jk]carbazole-11-carboxylate" C19H19NO3 710 720 81.90% 86340-23-0 w9n11 489397 " N,N-bis(trimethylsilyl)-diisopropylthiophosphinamide" C12H32NPSSi2 625 632 7.36% 132699-26-4 w9n11 488212 " 2-Chloro-7-propyl-4-methyl-5,6,8-trimethoxyquinoline" C16H20ClNO3 607 615 3.79% w9n11 488775 met_654 5117 23539 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.32108252 14.52276541 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met654 9.108225108 0.16758243 -1.01630962 -0.508507926 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.93654407 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.559936242 0.937849799 0.197886007 0 0 0 0 C19H19NO3 1.520773604 black -1.418631617 1.575909399 0.830105207 0.096267394 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.210003861 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30566 0.668471 26 13337 44.757999 71.086014 -830 N-Methyl-?-ethylbenzene-ethanesulfonamide C6H15NO2S 603 923 41.30% w9n11 96197 " N,3-Dimethylbutane-2-sulfonamide" C6H15NO2S 603 923 41.30% w9n11 96198 (Z)-Methyl 3-oxahept-5-enoate C7H12O3 563 886 9.58% w9n11 56754 met_697 500 500 235051 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 17.84261429 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met697 9.108225108 0.16758243 -1.01630962 -0.493857758 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.92472762 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.557572952 0.9380817 0.197886007 0 0 0 0 C6H15NO2S 1.588230385 black -1.418631617 -1.255579027 0.345663654 0.3748202 -1.021077498 0.171091292 -0.929047357 0.013031752 -0.894633495 -0.952450498 -0.89416719 0.305034166 0.406215946 -0.044553954 -0.914764625 0.428768313 -0.944790729 0.413655044 30643 1 61 13337 44.757999 71.086014 -1682 3-Bromo-4-heptanone C7H13BrO 407 991 31.00% w9n11 158459 " PENTAN-1,3-DIOLDIISOBUTYRATE, 2,2,4-TRIMETHYLC16H30O4?" MF: 388 789 15.10% 6846-50-0 w9n11 426861 " Methyl 3,6-diacetoxy-1-methyl-9-hydroxy-5,8-dioxo-5,8-dihydroanthracene-2-carboxylate" C22H18O10 379 590 10.90% w9n11 726863 met_704 500 500 235051 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 17.84261429 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met704 9.108225108 0.16758243 -1.01630962 -0.493857758 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.92472762 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.557572952 0.9380817 0.197886007 0 0 0 0 C7H13BrO 1.588230385 black 0.165163015 0.306528499 0.333362334 0.497018282 0.437080126 0.31954637 0.400168597 0.396927058 0.359175199 0.607819895 0.394050129 -0.91438692 0.395485101 -0.902007961 -0.914764625 0.421069894 0.338987498 0.437196265 21684 1 24 15912 53.397999 277.077362 105 " (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-" C24H47NO3Si2 986 999 29.10% w9n11 736956 " (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one" C20H34O2Si 978 992 21.70% w9n11 552490 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester C14H16ClN5O3 975 989 19.20% w9n11 557746 met_407 234266 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 17.83778806 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met407 9.108225108 0.16758243 -1.01630962 -0.494988473 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.92311888 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.557251203 0.938113281 0.197886007 0 0 0 0 C24H47NO3Si2 5.188909083 black -0.234841756 -1.255579027 -0.222979869 -1.031289174 -1.021077498 -0.996562187 -0.632728919 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 46907 1 33 12915 43.343002 107.050056 -937 " 4,6-di-t-butyl-2-dimethylamino-2-methylbenzo-1,3-dioxa-2-silacyclopentene" C17H29NO2Si 503 681 66.40% w9n11 483947 " methyl 3,4-di-o-acetyl-2-azido-6-bromo-2,6-dideoxy-?-d-altropyranoside" C11H16BrN3O6 445 588 12.20% 120191-64-2 w9n11 616598 " 7-Acetoxy-3,4-bis(trimethylsilyl)bicyclo[4.2.0]octa-1,3,5-triene" C16H26O2Si2 401 819 2.64% 80964-21-2 w9n11 480863 met_1023 227539 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 17.79575432 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met1023 9.108225108 0.16758243 -1.01630962 -0.498867374 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.90910763 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.554448954 0.938388423 0.197886007 0 0 0 0 C17H29NO2Si 2.469834831 black 1.025874209 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 26053 0.999589 58 14521 48.731003 81.07003 -271 " 1?,12-Diacetoxy-4?-hydroxy-5?,11?-H-eudesman-6-one" C19H30O6 698 698 59.40% w9n11 595120 " N-[(S)-1'-(2"",3"",4"",5"",6""-Pentafluorophenyl)ethyl]-5-hydroxypyrrolidin-2-one" C12H10F5NO2 680 680 30.60% w9n11 450441 " 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole" C19H25N3 621 888 5.53% w9n11 452031 met_535 22021 500 500 500 500 500 5093 500 500 500 500 500 500 500 500 500 500 500 14.42659236 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.3143 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met535 10.16450216 0.117893236 -1.01630962 -0.809775791 -0.589696717 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.78605364 10.08195619 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.553072538 0.938523627 0.165969178 0 0 0 0 C19H30O6 1.663623258 black 1.493577164 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29462 0.999999 58 14918 50.063 81.070091 -1230 5-(tert-Butyldiphenylsilyloxy)pent-1-en-3-one C21H26O2Si 580 843 58.80% w9n11 561419 " Ethyl (Z)-(2,5-Dimethoxy-3-methylphenyl)-2-methyl-2-butenoate" C16H22O4 546 553 15.10% w9n11 404027 " 3-Dimethylamino-8-methoxy-1-(3-pyridyl)-1,4-dihydroisoquinoline dihydrochloride" C17H19N3O 537 873 11.00% w9n11 412744 met_638 18875 500 500 500 500 500 5783 500 500 500 500 500 500 500 500 500 500 500 14.20418902 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.49760239 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met638 10.68398268 0.098648305 -1.01630962 -0.830299313 -0.572285108 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.7119192 10.14305699 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.550465807 0.93877979 0.14810909 0 0 0 0 C21H26O2Si 1.619361425 black -0.182226545 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47857 1 60 13226 44.385998 355.070435 -388 " 3-(N,N-Dimethylaminocarbonyl)-2-hydroxy-1'-mercapto-1,1'-binaphthyl" C23H19NO2S 809 850 31.10% w9n11 632833 " 2-[4'-(2""-Chlorophenyl)-2'-thiazolylamino]-4-oxo-5H-3,1-benzoxazine" C17H10ClN3O2S 799 843 21.90% w9n11 597134 " 3-[4'-(2""-Chlorophenyl)-2'-thiazolyl]-2,4-dioxo-1.2.3.4-tetrahydroquinazoline" C17H10ClN3O2S 799 843 21.90% w9n11 597136 met_1080 31432 35492 37883 19945 500 500 500 500 500 17091 500 500 500 8255 500 500 11207 17053 14.93994645 15.11520625 15.20926296 14.2837395 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 14.06094919 8.965784285 8.965784285 8.965784285 13.0110525 8.965784285 8.965784285 13.45211251 14.05773794 met1080 8.554112554 0.200250487 -0.522316769 0.36262999 -0.907767027 -0.524029555 -0.436871466 -0.070112989 10.73843602 15.08813856 8.965784285 10.66417259 10.31420702 12.15854491 0 1 1 1 0 3 11.43816947 0.9388247 0.229220198 0 0 0 0 C23H19NO2S 7.999604628 black 0.235266886 0.389617678 0.463005407 0.450689377 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 0.497939712 -0.89416719 -0.91438692 -0.912222436 0.254898397 -0.914764625 -0.937350513 0.293383156 0.433628389 37138 1 7 2815 9.456 96.044876 -194 4-(Dimethylhydrazono)-2-methyl-2-pentenal C8H14N2O 816 877 51.90% 80569-16-0 w9n11 74639 trans-1-(phenylthio)-2-propionylcyclopropane C12H14OS 795 907 22.10% 122190-12-9 w9n11 197561 " 1-ethyl-3,3,5,5-tetramethyl-4-(1-methylethenyl)cyclohexene" C15H26 787 840 16.50% 113831-28-0 w9n11 199745 met_847 1369 2144 1299 500 500 500 500 500 500 1196 500 500 500 500 1028 500 500 1418 10.41890673 11.06608919 10.34318572 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.22400167 8.965784285 8.965784285 8.965784285 8.965784285 10.00562455 8.965784285 8.965784285 10.46964182 met847 10.97835498 0.089047706 -1.01630962 -0.865090799 -0.907767027 -0.810789783 -0.800946769 -0.811849602 8.965784285 10.60939388 8.965784285 9.385190081 9.312397706 9.467070129 0 0 0 0 0 0 9.547967216 0.939025458 0.137896733 0 0 0 0 C8H14N2O 10.15703003 black 0.803388305 0.787219725 0.895263448 1.302921023 1.408708302 1.457761645 0.960546073 0.912640276 0.847940382 1.073986695 -0.89416719 1.107638503 0.930839451 0.87402329 0.928810978 1.017837152 0.982603392 0.989244084 26010 1 69 14135 47.436001 98.100502 142 " tricarbonyl(6-9-?-1-oxo-4-methyl-7-deuterio-2-oxaspiro[4.5]deca-6,8-diene)iron" C12H11DFeO4 785 785 76.60% w9n11 396967 2-Phenyl-N-(2-methylpropyl)-4-quinazolinamine C18H19N3 759 759 23.00% 77651-74-2 w9n11 401578 " 1,1-Dimethylethyl trans-[4-phenyl)-3-pyrrolidinyl)methyl]carbamate" C16H24N2O2 524 855 0.22% w9n11 398786 met_525 4301 500 500 500 500 500 500 500 500 500 810 958 500 1128 500 2128 500 829 12.07045642 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.661778098 9.903881846 8.965784285 10.13955135 8.965784285 11.05528244 8.965784285 9.695228291 met525 6.822510823 0.337573779 -1.01630962 -1.027201521 -0.907767027 -0.797769783 -0.76565684 -0.689446834 8.965784285 10.000675 8.965784285 9.510481409 9.357039974 9.905431671 0 0 0 0 0 0 9.547882467 0.939033793 0.369999976 0 0 0 0 C12H11DFeO4 2.068060122 black -0.250953636 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 20905 1 22 14246 47.807999 121.068344 -1502 Propyl diphenylphosphinate C15H17O2P 538 759 57.50% w9n11 352719 " 3-DIPHENYLPHOSPHINYL-1,1,1,4,4,4-HEXAFLUORO-3-HYDROXY-2-BUTANON-DIPHENYLPHOSPHINATE" C28H20F6O4P2 514 788 19.30% 69737-31-1 w9n11 798876 " Methyl 1,5-Di-tert-Butylbicyclo[2.2.2]octa-5,7-dien-2,3-dione-7-carboxylate" C18H24O4 499 650 11.70% w9n11 476498 met_377 29032 500 500 500 500 500 500 500 500 500 500 3652 500 500 500 500 500 500 14.82535634 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.83447105 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met377 8.96969697 0.175289478 -1.01630962 -0.772977596 -0.907767027 -0.909665007 -0.644576868 -0.949746451 8.965784285 10.91897497 8.965784285 9.922013206 8.965784285 8.965784285 0 0 0 0 0 0 9.547668206 0.939054866 0.203440893 0 0 0 0 C15H17O2P 2.532386766 black 0.359162617 0.376364524 0.413114985 0.446800379 0.442620438 0.330813341 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 0.263553718 0.254795672 0.575899043 0.44836687 0.480007653 27311 1 18 14755 49.515999 208.033447 -483 Methyl 2-[2'-phenylhex-1'-enyl]-benzoate C20H22O2 624 748 74.80% w9n11 450005 " 7-Amino-8-cyano-5-hydrazino-3,4-dihydro-4-phenyl-1,6-naphthyridin-2(1H)-one" C15H14N6O 540 904 7.02% w9n11 447810 " 5-Amino-8-cyano-7-methoxy-3,4-dihydro-4-phenyl-1,6-naphthyridin-2(1H)-one" C16H14N4O2 527 883 4.53% w9n11 448210 met_564 500 5874 500 500 500 500 500 500 500 500 500 1929 500 500 500 500 500 4413 8.965784285 12.52012755 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.91363743 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.10754403 met564 6.58008658 0.361429981 -1.01630962 -0.996730102 -0.907767027 -0.909665007 -0.733093761 -0.661661469 8.965784285 10.15056537 8.965784285 9.615068666 8.965784285 10.01303753 0 0 0 0 0 0 9.542048028 0.93960796 0.392969007 0 0 0 0 C20H22O2 4.201337976 black -1.418631617 -1.255579027 1.4719672 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 27197 0.907398 50 13529 45.403 57.070469 -768 1-(2-Chlorophenyl)-2-naphthol C16H11ClO 486 730 64.30% w9n11 336045 2-Chloro-2-fluoro-3-pentanone C5H8ClFO 454 801 17.20% 78102-58-6 w9n11 46319 " trans-7-tert-Butoxy-2,2,6-trimethylbicyclo[4.3.0]nonan-3-one" C16H28O2 379 506 2.23% w9n11 330843 met_559 195043 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 17.5734327 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met559 9.108225108 0.16758243 -1.01630962 -0.519383355 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.83500042 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.539627512 0.93984637 0.197886007 0 0 0 0 C16H11ClO 1.256975728 black -0.248727615 1.808041405 1.382389412 0.835031451 0.511093882 0.266061366 0.072319714 -0.006531991 -0.11032985 -0.213206651 0.012708912 -0.91438692 0.007426713 -0.261737251 -0.25125883 0.549151011 0.206059582 0.012540165 32143 1 42 2964 9.956 61.010807 191 " 2,4-Dithiapentane" C3H8S2 848 903 57.20% 1618-26-4 replib 7690 " 2,4-Dithiapentane" C3H8S2 848 903 57.20% 1618-26-4 w9n11 14771 3-Thiabutane-1-thiol C3H8S2 839 945 41.60% w9n11 14776 met_767 11205 13394 12760 104433 129841 131206 1.06E+06 1.25E+06 1.17E+06 302007 881201 966254 239575 158331 502684 370787 463472 515126 13.45185503 13.70929925 13.63934071 16.67221814 16.98638649 17.00147417 20.01563283 20.25349666 20.1580771 18.20422246 19.74911161 19.88204296 17.87011784 17.27258423 18.93929224 18.50023114 18.82212266 18.97456583 met767 17.97402597 0.006297434 1.191142248 -0.045063962 2.225158062 1.669114673 2.004967079 1.757306953 16.88669293 13.600165 20.1424022 19.27845901 18.02733144 18.76563988 1 0 0 0 0 1 17.9627995 0.940092491 0.048467697 0 0 1 1 C3H8S2 6.128044094 black 0.369237471 0.32240879 0.402834594 0.299953281 0.749458739 -0.996562187 0.31538251 0.264200844 0.301449611 0.560576041 0.325636483 0.538119677 0.064087222 0.58757602 0.610350791 0.477071576 0.418014228 0.23714126 29207 0.907398 40 13727 46.067001 69.145035 -135 7-phenyl-2-benzyltropone C20H16O 855 918 61.40% 128456-81-5 w9n11 388716 " (E)-2,4,6-TRI-T-BUTYL-4-HYDROXY-1-METHOXY-1-OXO-1,.LAMBDA.*5-PHOSPHA-2,5-CYCLOHEXADIENE" C18H33O3P 823 884 16.40% 37912-87-1 w9n11 537290 " 4-Formyl-N-(3',5'-dimethoxyphenyl)-2-methylaniline" C16H17NO3 815 881 12.20% w9n11 384734 met_621 12041 7409 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.55566759 12.85506312 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met621 9.108225108 0.16758243 -1.01630962 -0.543303541 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.79217166 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.531061761 0.940691028 0.197886007 0 0 0 0 C20H16O 1.500966712 black -0.360904597 -0.310220779 -0.252765823 -0.262264027 -0.231342242 -0.184202686 0.049303225 -0.899620229 -0.894633495 0.143376785 0.081198947 0.027215639 0.076597798 -0.902007961 -0.914764625 -0.093305859 -0.127110927 -0.136713318 39896 1 156 12730 42.722 57.070244 -185 Heptacosane C27H56 888 912 12.50% 593-49-7 replib 6114 Heptacosane C27H56 888 912 12.50% 593-49-7 w9n11 645267 Heneicosane C21H44 871 894 6.80% 629-94-7 replib 6403 met_891 2.00E+06 1.14E+06 1.10E+06 110664 117725 62002 83857 406419 205476 221829 51996 316851 47454 50371 46770 119369 124825 159296 20.93156857 20.12060239 20.06907209 16.75582645 16.8450612 15.92002713 16.3556436 18.63260832 17.64861037 17.75908846 15.66611302 18.27344504 15.53424208 15.62030575 15.51329581 16.86506869 16.92954738 17.28135051 met891 13.64502165 0.033862846 1.085737687 1.810758102 1.495021046 0.965860528 1.429706102 1.276579675 16.50697159 20.37374769 17.54562076 17.23288217 15.55594788 17.0253222 0 0 0 1 0 1 17.54670414 0.940744852 0.073414651 0 0 1 1 C27H56 1.335851411 black 0.491449758 0.604432315 0.672129972 0.567175359 0.662283536 0.673811384 0.762970525 0.713216875 0.657132007 -0.952450498 0.620257872 0.519668353 0.605354305 0.686724579 0.686589563 0.6394724 0.731973092 0.708377057 28161 1 68 13236 44.419998 71.085747 -1187 Heptacosane (CAS) C27H56 615 822 17.50% 593-49-7 w9n11 645269 Hexacosane (CAS) C26H54 611 816 14.80% 630-01-3 w9n11 620054 Tetracosane (CAS) C24H50 610 848 14.20% 646-31-1 w9n11 561868 met_589 176609 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 17.43019934 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met589 9.108225108 0.16758243 -1.01630962 -0.532601021 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.78725597 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.530078622 0.940788071 0.197886007 0 0 0 0 C27H56 1.60030955 black 0.708110034 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 23284 1 48 15138 50.801003 277.077881 -107 " (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-" C24H47NO3Si2 930 999 28.00% w9n11 736956 " (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one" C20H34O2Si 924 992 22.00% w9n11 552490 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester C14H16ClN5O3 920 989 18.60% w9n11 557746 met_445 172475 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 17.39602773 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met445 9.108225108 0.16758243 -1.01630962 -0.535754398 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.77586543 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.527800515 0.941013015 0.197886007 0 0 0 0 C24H47NO3Si2 5.454181308 black 0.68658027 0.691315914 0.70908881 0.639234767 0.55026056 0.464104431 0.565129787 0.474294615 0.398880327 0.556220767 0.471013951 0.48862199 0.507458993 0.586190042 0.498234379 0.633767757 0.552627885 0.66770923 23727 1 62 11623 39.007999 135.08078 -611 C20 H26 N2 O4 C20H26N2O4 519 972 42.80% w9n11 603719 " (R,R)-5-[3-(2-Hydroxy-3-phenoxypropylamino)butyl]nicotinic acid methyl ester" C20H26N2O4 514 964 34.50% w9n11 603718 " Ethyl 5-cyano-1,2-dihydro-4-phenyl-6-(phenylamino)pyridine-3-carboxylate" C21H17N3O3 490 496 11.60% w9n11 605885 met_456 58135 500 42594 27768 31870 500 28669 30571 23330 35018 26163 22701 32033 21523 28709 500 28819 500 15.82711937 8.965784285 15.3783626 14.76113565 14.9599114 8.965784285 14.80720396 14.89987612 14.50989869 15.09580907 14.67524036 14.47046823 14.9672713 14.39359156 14.80921546 8.965784285 14.81473266 8.965784285 met456 11.32467532 0.07884552 0.08156173 -0.08828235 0.710946175 0.728576037 0.719598214 -0.411666106 12.89561044 13.39042209 14.73899292 14.74717255 14.72335944 10.91543374 0 0 0 0 1 1 13.70307615 0.941074128 0.1335446 0 0 0 0 C20H26N2O4 3.462899494 black 0.714568326 0.632809374 0.714091517 0.686343234 0.684097053 0.783804738 0.639415653 0.686519995 0.659397772 0.888590975 0.719198327 0.683786393 0.82188913 0.718335403 0.703952713 0.912775835 0.812432413 0.776701695 9195 1 9 6900 23.161001 73.028969 -207 " 4-Cyano-3',4'-dimethylspiro[2H-[1]benzothiopyran-2,1'-cyclopent-3'-ene]" C16H15NS 765 864 71.90% w9n11 333099 (Z)-1-(Cyclohexanon-3-yl)-1-trimethylsilyl-1-hexene C15H28OSi 735 914 20.00% w9n11 330422 " 2-[1-Chloro-2-(3-bromophenyl)vinyl]-1,3-dioxolane" C11H10BrClO2 697 867 4.79% w9n11 430865 met_142 8626 6455 7373 500 3361 3712 3819 4037 500 4423 3703 3485 500 500 4576 4318 3829 3149 13.074476 12.65620138 12.84803604 8.965784285 11.71467483 11.857981 11.8989792 11.97906787 8.965784285 12.11080953 11.85447883 11.76694294 8.965784285 8.965784285 12.15987134 12.07614753 11.90275194 11.62067804 met142 5.316017316 0.503966215 -0.49232857 -0.24688608 -0.348909688 -0.605949058 -0.08493571 -0.148206719 10.8461467 12.85957114 10.94794379 11.91074377 10.03047997 11.86652584 0 0 0 1 0 1 11.5230529 0.941256349 0.537167529 0 0 0 0 C16H15NS 3.153100723 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10342 1 38 10134 34.012001 121.030838 -1323 " 2,4-Di-tert-Butyl-6-methylpyridine" C14H23N 493 493 23.40% w9n11 195856 " (1S,2R,3R,6S)-3-Methyl-6-tert-butyl(2-2H1)cyclohexanol" C11H19DO 482 909 16.00% 68687-86-5 w9n11 105472 " Methanesulfonic acid, 9-oxabicyclo[3.3.1]non-3-ylmethyl ester" C10H18O4S 450 525 4.28% mainlib 4065 met_159 9389 500 8952 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.19675579 8.965784285 13.12799432 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met159 9.108225108 0.16758243 -1.01630962 -0.538853146 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.76351147 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.525329721 0.941257106 0.197886007 0 0 0 0 C14H23N 3.558474493 black 0.147196966 0.165521292 0.203448745 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 13476 1 32 10533 35.351002 97.089417 -1709 (+-)-cis-1-[2-(Hydroxymethyl)cyclohexyl]-5-chlorouracil C11H15ClN2O3 508 752 9.19% w9n11 345569 " Hexane, 1-isocyano- (CAS)" C7H13N 496 587 6.12% 15586-23-9 w9n11 17110 " Carbonic acid, but-3-yn-1-yl pentadecyl ester" C20H36O3 486 512 4.32% mainlib 92958 met_223 3385 3792 3248 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.72494012 11.88874325 11.66533592 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met223 15.65367965 0.015738588 -1.01630962 -0.549094847 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.75967309 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.524562047 0.941332971 0.048467697 0 0 1 1 C11H15ClN2O3 2.746440313 black -0.548227795 -0.647250029 -0.615636721 -0.598544206 -0.567379346 -0.996562187 -0.576036034 -0.835050049 -0.539106791 -0.745302574 -0.669242865 -0.891717358 -0.797830394 -0.739695624 -0.753978435 -0.937350513 -0.735390282 -0.967098111 44450 1 128 11716 39.32 124.999954 -176 " 2-Propanol, 1-chloro-, phosphate (3:1)" C9H18Cl3O4P 705 726 57.60% 13674-84-5 mainlib 109343 " 2-Propanol, 1-chloro-, phosphate (3:1)" C9H18Cl3O4P 705 726 57.60% 13674-84-5 w9n11 530776 " 2-Propanol, 1-chloro-, phosphate (3:1)" C9H18Cl3O4P 705 726 57.60% 13674-84-5 w9n11 530778 met_971 523064 587636 501132 33800 47208 20493 23620 38507 46755 37051 53865 15465 24234 38339 75009 40976 23750 41445 18.99662795 19.16456326 18.93483114 15.04473563 15.52674374 14.32284358 14.52772134 15.23283311 15.51283304 15.17722486 15.71706053 13.91671921 14.56474493 15.22652509 16.19477609 15.32249154 14.53563989 15.33891044 met971 11.01298701 0.087975881 0.656073025 1.442185944 0.807979682 0.901821455 0.770644562 0.73544912 14.96477432 19.03200745 15.09112916 14.93700154 15.32868204 15.06568062 0 0 1 0 0 1 15.89090016 0.941719737 0.137896733 0 0 0 0 C9H18Cl3O4P 3.179042574 black 0.045346377 -0.057843483 0.060527723 -1.031289174 -0.3537571 -0.996562187 -0.929047357 -0.418317027 -0.372372159 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 21042 1 27 14363 48.201 81.070107 -345 " (8R,9R)-8-Methoxyisocaryolan-9-ol" C16H28O2 641 645 50.50% w9n11 330856 " 3-Cyano-4-hydroxypyridazo[1,6-a]quinolinium inner salt" C13H7N3O 638 862 44.60% w9n11 239985 " 2,5-diphenyl-3-(phenylthio)pyrrolidine" C22H21NS 550 743 3.89% 61193-42-8 w9n11 545412 met_385 20154 500 500 500 500 500 3920 500 500 500 500 500 500 500 500 500 500 500 14.29877858 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.93663794 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met385 10.16450216 0.117893236 -1.01630962 -0.821570529 -0.62557025 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.74344905 9.956068836 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.519374148 0.941845981 0.165969178 0 0 0 0 C16H28O2 1.681917533 black 1.189819959 1.160341659 1.115174683 1.165933657 1.132028869 0.921306199 0.858719138 0.78558264 0.694050007 1.052521187 0.88328695 0.707680985 0.928092599 0.966882131 0.975332096 1.104678938 1.041149331 1.123079102 29333 1 47 16030 53.793999 277.07782 -103 " (3S,4R,1'E)-1-(tert-Butyldimethylsilyl)-4-(3'-tert-butyldimethylsilyloxy-2'-methylprop-1'-enyl)-3-methyl-3-(2""-methyl-1''-oxopropyl)azetidin-" C24H47NO3Si2 933 999 27.30% w9n11 736956 " (+)-(1R,2R,4R,7S)-7-tert-Butyldimethylsiloxymethyl-3,3-dimethyltricyclo[6.3.0.0(2,4)]undec-8-en-10-one" C20H34O2Si 926 992 20.90% w9n11 552490 cis-[4-(2-Amino-6-chloro-9H-purin-9-yl)-2-cyclohexen-1-yl]methylcarbonic acid methyl ester C14H16ClN5O3 923 989 18.50% w9n11 557746 met_627 152153 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 17.21516325 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met627 9.108225108 0.16758243 -1.01630962 -0.552444688 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.71557727 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.515742883 0.942205395 0.197886007 0 0 0 0 C24H47NO3Si2 5.150719879 black 0.185203214 -0.633452575 -0.706601904 -0.350022783 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 0.066843947 -0.91438692 -0.098767183 0.515799943 -0.914764625 -0.006234812 -0.349472006 -0.475629995 30672 0.999998 131 14069 47.214001 115.058525 -248 3-Cyano-4-(1-phenyl-2(1H)-oxopyrid-3-yl)-6-phenyl-2(1H)-pyridone C23H15N3O2 790 790 77.90% 89818-11-1 w9n11 617621 " 1,3-BIS(DIFLUOROMETHYLSILYL)-2,2,4,4,6,6-HEXAMETHYLCYCLOTRISILAZANE" C8H25F4N3Si5 722 722 11.80% 62978-28-3 w9n11 642201 " 2,3,8,9-Tetramethoxybenzo[c]phenanthridin-12-ol" C21H19NO5 661 661 2.05% 82359-55-5 w9n11 617341 met_706 500 17692 500 500 500 500 500 500 500 500 500 500 500 1137 1819 500 500 500 8.965784285 14.11080953 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.15101654 10.82892983 8.965784285 8.965784285 8.965784285 met706 10.00865801 0.124287885 -1.01630962 -0.854874778 -0.907767027 -0.619516007 -0.920334869 -0.949746451 8.965784285 10.6807927 8.965784285 8.965784285 9.981910217 8.965784285 0 0 0 0 0 0 9.512011154 0.942575039 0.172066497 0 0 0 0 C23H15N3O2 2.436957736 black -1.418631617 -1.255579027 1.192637369 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47806 1 7 7458 25.034 344.992523 -367 " 5,5'-Bis[(trimethylsilyl)ethynyl]-2,2'-bithiazole" C16H20N2S2Si2 828 828 17.40% w9n11 606718 4-[Tris(trimethylsilyl)silyl]butyl p-toluenesulfonate C20H42O3SSi4 823 823 14.00% w9n11 753202 rac-1-(2-Methyl-1-naphthyl)-3-(2-pyridyl)isoquinoline C25H18N2 808 808 8.49% w9n11 580021 met_1076 500 1873 2260 1713 1384 1666 3729 500 3810 11223 3595 3754 4429 2982 3323 500 4408 3453 8.965784285 10.87113518 11.14210706 10.74230944 10.43462823 10.70217269 11.86457308 8.965784285 11.89557528 13.45417075 11.81177606 11.87421293 12.11276528 11.54206454 11.69827058 8.965784285 12.10590851 11.75363462 met1076 11.0995671 0.085347506 -0.55364614 -0.942785003 -0.361864328 -0.107885828 0.048885439 -0.40523421 10.62637012 10.32634218 10.90864422 12.38005325 11.7843668 10.9417758 1 0 0 0 0 1 11.26823645 0.943037552 0.137896733 0 0 0 0 C16H20N2S2Si2 13.78095882 black -1.418631617 -0.745827535 -0.663895858 -0.536216902 -0.609741949 -0.514979568 -0.102993012 -0.899620229 -0.082979742 0.325214094 -0.102905655 -0.075652122 -0.023146597 -0.165217506 -0.135293381 -0.937350513 -0.078153334 -0.200198782 26086 1 32 14736 49.452003 121.066528 -1275 " (E)-2-Acetylvinyl-1,1-dibromo-3-methylcyclopropane" C8H10Br2O 519 856 29.80% w9n11 407643 " 2-Amino-5-bromo-4,6-dimethylpyrimidine" C6H8BrN3 519 681 29.80% w9n11 183375 " 1-Bromo-1,1-difluoropentan-4-one" C5H7BrF2O 516 846 26.30% w9n11 180031 met_536 25951 500 500 500 500 500 500 500 500 500 500 2657 500 500 500 500 500 500 14.66350251 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.37558251 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met536 8.96969697 0.175289478 -1.01630962 -0.787913571 -0.907767027 -0.909665007 -0.688688406 -0.949746451 8.965784285 10.86502369 8.965784285 9.769050361 8.965784285 8.965784285 0 0 0 0 0 0 9.506285382 0.943142766 0.203440893 0 0 0 0 C8H10Br2O 2.448162272 black -0.945917181 -1.1159099 -1.06915108 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 33098 1 33 7704 25.859001 85.0998 -1562 2-Isopropylpiperazine C7H16N2 582 697 12.60% 84468-53-1 mainlib 54808 2-Isopropylpiperazine C7H16N2 581 696 12.60% 84468-53-1 w9n11 34076 " 1,1-Dideuterocyclododecane" C12H22D2 563 637 6.09% 1203-02-7 w9n11 105751 met_795 3814 500 500 500 500 500 500 500 500 500 500 500 5448 500 500 500 500 1644 11.89708913 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.41151099 8.965784285 8.965784285 8.965784285 8.965784285 10.68299458 met795 9.489177489 0.147878161 -1.01630962 -1.043199965 -0.907767027 -0.585172807 -0.920334869 -0.79228613 8.965784285 9.942885899 8.965784285 8.965784285 10.11435985 9.538187718 0 0 0 0 0 0 9.505400408 0.943230574 0.197413702 0 0 0 0 C7H16N2 3.290915995 black 0.506420336 0.536039297 0.154154201 0.920718112 0.906757655 0.92238563 1.028993308 1.050321424 1.229147011 0.78073335 0.921019079 1.093424724 1.06760094 1.100991 1.074251644 0.529854266 0.472488594 0.612374757 13803 0.99985 187 11792 39.575001 133.068542 -633 N-7-(2-hydroxyethyl)guanine C7H9N5O2 491 646 45.70% w9n11 167704 " 1,5-Diazabicyclo[4.4.0]dec-5-en-2-one" C8H12N2O 410 588 4.84% mainlib 142458 " 1,5-Diazabicyclo[4.4.0]dec-5-en-2-one" C8H12N2O 410 588 4.84% w9n11 70130 met_233 17519 11928 12226 500 500 6620 500 500 4127 5387 500 2069 1323 500 500 500 500 5921 14.09663281 13.54206454 13.57766485 8.965784285 8.965784285 12.6926155 8.965784285 8.965784285 12.01087772 12.39526635 8.965784285 11.01471793 10.36959735 8.965784285 8.965784285 8.965784285 8.965784285 12.53162514 met233 10.68398268 0.098648305 -0.671767439 -0.006173519 -0.626568184 -0.777464625 -0.397964955 -0.622775173 10.20806136 13.7387874 9.980815431 10.79192285 9.433721972 10.1543979 0 1 0 1 1 3 10.81992911 0.943449929 0.14810909 0 0 0 0 C7H9N5O2 3.362439384 black 0.622115218 0.486901164 0.433960338 0.02770833 -0.075580011 -0.218064243 0.011790701 -0.126022051 -0.209956761 0.036176223 -0.392592237 0.007180606 -0.189745062 -0.435994881 -0.105901931 -0.044465619 -0.112371605 -0.136419598 26032 1 57 14544 48.807999 81.070068 -288 " 1-Amino-2,4-dimethoxy-9a,10-dihydro-4bH-indeno[1,2-a]inden-9-one" C18H17NO3 756 768 63.80% w9n11 451747 " 1?,12-Diacetoxy-4?-hydroxy-5?,11?-H-eudesman-6-one" C19H30O6 737 737 31.00% w9n11 595120 " N-[(S)-1'-(2"",3"",4"",5"",6""-Pentafluorophenyl)ethyl]-5-hydroxypyrrolidin-2-one" C12H10F5NO2 652 652 2.78% w9n11 450441 met_530 16751 500 500 500 500 500 3889 500 500 500 500 500 500 500 500 500 500 500 14.0319596 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.92518352 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met530 10.16450216 0.117893236 -1.01630962 -0.846192754 -0.626658287 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.65450939 9.952250696 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.500822588 0.943685055 0.165969178 0 0 0 0 C18H17NO3 1.660999624 black 1.903861227 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.921868056 1.099712189 33048 1 9 1107 3.725 69.033562 -124 " 1H-1,2,3-Triazole" C2H3N3 918 999 12.70% 288-36-8 w9n11 1470 " 1H-1,2,3-Triazole (CAS)" C2H3N3 918 999 12.70% 288-36-8 w9n11 1471 " 1H-1,2,3-Triazole" C2H3N3 918 999 12.70% 288-36-8 mainlib 33982 met_794 34917 38074 35542 11954 10510 12757 8633 8816 11223 19467 13090 12852 12166 15760 20220 40440 25012 86637 15.09164199 15.21651852 15.11723725 13.54520583 13.35947505 13.63900148 13.07564627 13.10590851 13.45417075 14.24874295 13.67617748 13.64970527 13.57056729 13.94397991 14.30349538 15.30349538 14.6103328 16.40269567 met794 17.55844156 0.007435823 0.251251314 0.377164175 0.282136732 0.506096276 0.467736794 0.838106442 13.51456078 15.14179925 13.21190851 13.85820856 13.93934753 15.43884128 0 1 0 0 0 1 14.31802103 0.943884686 0.048467697 0 0 1 1 C2H3N3 18.53249987 black 1.632821811 1.826873141 1.922704701 2.23555844 1.870732975 1.872224167 2.103767637 1.855423037 1.903446767 1.813632152 1.895541716 1.976303522 1.862890773 1.940818373 2.256292618 2.067023044 2.013935407 2.108341295 19686 1 50 8952 30.046 134.037399 -1618 " 5-p-Tolylbicyclo[2.1.1]hexan-1,5-diol" C13H16O2 445 633 33.50% w9n11 192415 carveol 2 C10H16O 420 685 10.20% w9n11 71648 8-[3-Oxo-2-(pent-2-en-1-yl)cyclopent-4-enyl]oct-6-ynoic acid C18H24O3 417 477 9.02% mainlib 86376 met_338 10460 4340 3637 1283 1150 1403 2396 500 1622 2213 1659 1512 1841 1455 1540 1485 1492 1361 13.35259523 12.08347933 11.82853321 10.32530546 10.16741815 10.45429929 11.22641219 8.965784285 10.6635581 11.11178774 10.69609817 10.56224242 10.84627391 10.50680344 10.58871464 10.53624722 10.54303182 10.41045135 met338 9.835497836 0.131752695 -0.640241138 -0.366454888 -0.536252741 -0.431350028 -0.402887297 -0.526807692 10.3156743 12.42153592 10.28525153 10.79004278 10.64726399 10.4965768 0 1 0 0 0 1 10.9281342 0.943955675 0.17919689 0 0 0 0 C13H16O2 4.461072988 black -0.635660288 -0.483581681 -0.071208263 0.812594802 0.839009373 0.968195643 -0.154111886 -0.587780716 -0.693034608 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 46725 1 50 12435 41.731998 247.205475 -526 " 5-amino-2-(p-chlorophenyl)-2-methyl-2H-[1,2,4]triazolo[1,5-a][1,3,5]triazine" C11H11ClN6 726 786 34.10% 132685-80-4 w9n11 356575 " 5-Amino-2-methyl-2-(p-chlorophenyl)-2,3-dihydro[1,2,4]triazolo[1,5-a][1,3,5]triazine" C11H11ClN6 726 786 34.10% w9n11 356576 " 1-Allyl-3,5-bis(trimethylsilyl)benzene" C15H26Si2 682 736 7.38% w9n11 358491 met_1018 4674 5978 8431 500 1824 4688 4867 500 3729 500 4979 500 3561 500 1708 3013 8123 4977 12.19044202 12.54544718 13.04148804 8.965784285 10.83289001 12.19475685 12.24881706 8.965784285 11.86457308 8.965784285 12.2816403 8.965784285 11.79806672 8.965784285 10.73809226 11.55698496 12.98779693 12.28106067 met1018 4.554112554 0.602132059 -0.543505717 -0.320475432 -0.328228484 -0.474418965 -0.613036098 -0.035888688 10.66447705 12.59245908 11.02639148 10.07106962 10.50064775 12.27528085 0 0 1 1 0 2 11.29316976 0.944329828 0.634315988 0 0 0 0 C11H11ClN6 5.923643411 black -0.52591119 -0.297887453 -0.137627654 -1.031289174 -0.498212586 -0.101015392 0.006503205 -0.899620229 -0.091568427 -0.952450498 0.027729123 -0.91438692 -0.112054311 -0.902007961 -0.409194623 -0.217792453 0.165237509 -0.055111121 29512 1 64 15985 53.643002 147.075409 -111 " 5-(2'-Isopropyl-2,4'-bithiazolyl-4-yl)-(3S)-methoxy-(2S)-methyl-4-penten-1-ol" C16H22N2O2S2 762 782 96.60% w9n11 559810 " 6-Bromo-7-nitro-2,3-naphthalenedicarboxylic anhydride" C12H4BrNO5 586 596 1.89% 80964-39-2 w9n11 519460 1-Bromo-1'-dimethylaminomethylferrocene C13H16BrFeN 563 573 0.69% w9n11 519567 met_640 5005 500 500 500 500 500 1125 1988 500 500 500 500 500 1356 500 500 500 500 12.28915435 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.13570929 10.95710204 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.40514146 8.965784285 8.965784285 8.965784285 8.965784285 met640 11.2034632 0.082288057 -1.01630962 -1.007019936 -0.611443574 -0.772451076 -0.920334869 -0.949746451 8.965784285 10.07357431 10.01953187 8.965784285 9.445570011 8.965784285 0 0 0 0 0 0 9.494048952 0.944358338 0.136810205 0 0 0 0 C16H22N2O2S2 2.741744562 black 0.856821633 0.919601014 0.932337291 0.38129204 0.245385996 0.069110246 0.409148133 0.275305418 0.257549158 0.521450776 0.3000357 0.409661434 0.487816819 0.488746444 0.245671438 0.251770309 0.142441436 0.44534593 30573 1 13 11530 38.695999 121.065094 445 rac-1-(2-Methyl-1-naphthyl)-3-(2-pyridyl)isoquinoline C25H18N2 938 938 90.80% w9n11 580021 " 2,2-Dimethyl-5-[piperidino(p-methoxyphenyl)methylene]-1,3-dioxane-4,6-dione" C19H23NO5 801 801 3.30% w9n11 576620 " 2-Methyl-3-pentyl-4,5-diphenyl-1-propyl-1H-pyrrole" C25H31N 785 785 1.90% w9n11 577182 met_699 500 500 500 500 500 500 500 500 500 500 500 500 114343 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 16.80300852 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met699 15.75757576 0.015116027 -1.01630962 -1.313702649 -0.907767027 -0.171615141 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 11.57819236 8.965784285 0 0 0 0 0 0 9.4882659 0.944933919 0.048467697 0 0 1 1 C25H18N2 3.128620455 black -1.418631617 -1.255579027 1.192637369 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 13268 1 36 10893 36.559002 121.05397 -1558 " 1,7,11,11-Tetramethylcycloheptano[a,g]bicyclo[2.2.1]heptane-2,9-diol ketone (Diol I ketone)" C15H22O2 490 628 36.40% w9n11 278287 " 3-Methyl-4-trichloromethyl-1,2-oxathietane-2,2-dioxide" C4H5Cl3O3S 461 607 10.30% 22721-89-7 mainlib 102186 " 3-Methyl-4-trichloromethyl-1,2-oxathietane-2,2-dioxide" C4H5Cl3O3S 461 607 10.30% 22721-89-7 w9n11 287250 met_211 6687 500 4324 500 500 500 500 500 500 500 980 500 500 500 500 500 500 500 12.7071434 8.965784285 12.07815081 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.936637939 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met211 9.004329004 0.173334757 -1.01630962 -0.680996174 -0.907767027 -0.909665007 -0.830360476 -0.949746451 8.965784285 11.2503595 8.965784285 9.289402169 8.965784285 8.965784285 0 0 0 0 0 0 9.487422904 0.945017881 0.203129596 0 0 0 0 C15H22O2 3.3111946 black 0.403762474 0.340018209 0.301776295 -1.031289174 -0.080748688 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 16088 0.985385 56 10891 36.552002 177.053894 196 3-Bromo-maleimide C4H2BrNO2 855 855 45.50% w9n11 118789 1-Fluoro-2-chloro-4-nitrobenzene C6H3ClFNO2 855 855 45.50% w9n11 118834 " 4-Ethyl-3,5-dichloropyridine" C7H7Cl2N 780 780 5.91% w9n11 118923 met_265 6737 8395 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.71789058 13.03531461 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met265 10.32034632 0.111793734 -1.01630962 -0.604539502 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.57299649 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.487226726 0.945037422 0.161149479 0 0 0 0 C4H2BrNO2 4.843890466 black -0.370053709 -0.52026449 -0.500405746 -1.031289174 -1.021077498 -0.21204888 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.277874017 -0.937350513 -0.944790729 -0.967098111 16598 1 17 7382 24.778999 70.074005 -187 " 4-tert-Butyl-3,1-benzoxathiin" C12H16OS 683 683 95.60% w9n11 203452 2-(2'-Hydroxyethyl)-benzoxazole C9H9NO2 526 892 2.44% w9n11 92354 " 1-Phenyl-1,3-heptanediol" C13H20O2 476 675 0.49% w9n11 204708 met_284 1554 2860 1269 500 500 500 500 500 500 500 500 500 500 500 2414 500 500 500 10.60177079 11.48179943 10.30947635 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.23720996 8.965784285 8.965784285 8.965784285 met284 11.56709957 0.072353073 -1.01630962 -0.814256714 -0.907767027 -0.693682101 -0.920334869 -0.949746451 8.965784285 10.79768219 8.965784285 8.965784285 9.722926177 8.965784285 0 0 0 0 0 0 9.483592244 0.945399597 0.125288709 0 0 0 0 C12H16OS 2.827959475 black 0.147196966 0.165521292 0.203448745 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 7285 1 46 10664 35.789997 109.076912 -1502 " Tricyclo[4.3.1.1(3,8)]undecan-1-amine" C11H19N 529 535 15.70% 31083-61-1 mainlib 15990 " Tricyclo[4.3.1.1(3,8)]undecan-1-amine" C11H19N 529 535 15.70% 31083-61-1 w9n11 97390 " Benzene, 1,4-dibromo- (CAS)" C10H15DO2 525 570 13.20% 106-37-6 w9n11 275370 met_99 3524 2531 2942 500 500 500 500 500 500 500 500 500 500 513 500 500 500 500 11.78299821 11.30549179 11.52258153 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.002815016 8.965784285 8.965784285 8.965784285 8.965784285 met99 15.72294372 0.015320875 -1.01630962 -0.608935441 -0.907767027 -0.906134868 -0.920334869 -0.949746451 8.965784285 11.53702384 8.965784285 8.965784285 8.978127862 8.965784285 0 0 0 0 0 0 9.482500912 0.945508402 0.048467697 0 0 1 1 C11H19N 3.047692684 black 1.304641426 1.400325075 1.628326996 1.868615177 1.7605888 1.834905384 1.955461761 1.872436395 1.856748813 1.351123317 1.892661954 2.035012619 1.873995564 1.779177198 1.798566735 2.197167204 2.130299919 2.008979065 21296 1 36 16074 53.940998 107.081459 -481 Ethyl 2-Cyano-2-(p-methylphenyl)-3-methylpentanoate C16H21NO2 693 848 36.80% w9n11 349998 " 3,5-Di-tert-butyl-3-ethoxy-3H-1,2-dithiole" C13H24OS2 682 839 25.20% w9n11 351730 " 5,6-Propylene-4-(trifluoromethyl)pyridin-2(1H)-one" C9H8F3NO 665 819 13.80% w9n11 188481 met_393 6036 2462 500 500 500 500 500 1773 500 500 500 500 500 500 500 500 500 500 12.55937709 11.26561505 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.79197682 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met393 9.385281385 0.153041276 -1.01630962 -0.776987151 -0.737929707 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.93025881 9.57451513 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.480425358 0.945715403 0.197886007 0 0 0 0 C16H21NO2 1.985159025 black -1.418631617 -0.634995856 -1.266897303 0.303224548 0.149844399 -0.311546002 -0.929047357 -0.899620229 -0.609292507 -0.952450498 -0.89416719 -0.91438692 -0.485349907 -0.902007961 -0.549357994 -0.937350513 -0.944790729 -0.967098111 23450 1 38 10017 33.618999 163.078323 356 " 1-[(2',6'-Dichlorobenzoyl)oxy]-2-heptene" C14H16Cl2O2 861 861 32.60% w9n11 425799 " Ethyl 3-[1-(2,6-dichlorobenzoyl)-5-formylpyrrol-2-yl]prop-2-enoate" C17H13Cl2NO4 858 858 28.80% 95883-22-0 w9n11 616845 " Methyl 3-[1-(2,6-dichlorobenzoyl)-5-formylpyrrol-2-yl]prop-2-enoate" C16H11Cl2NO4 855 855 25.50% 95883-21-9 w9n11 588560 met_453 13490 1733 19475 885 500 500 500 500 500 500 500 500 500 500 500 582 500 500 13.71960273 10.75905594 14.24933571 9.789533645 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.184875343 8.965784285 8.965784285 met453 8.588744589 0.198061701 -0.939790304 -0.227117766 -0.907767027 -0.909665007 -0.920334869 -0.92946644 9.240367405 12.90933146 8.965784285 8.965784285 8.965784285 9.038814637 0 1 1 1 1 4 9.76909979 0.945877062 0.226954423 0 0 0 0 C14H16Cl2O2 4.850778662 black 0.112047078 0.314999179 0.259763786 -0.002055132 -0.15551387 -0.996562187 0.056396849 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29413 1 102 13381 44.906002 56.062069 -825 " 4-brom-5-(phenylthio)tricyclo[4.1.0.0(2,7)]hept-3-en" C13H11BrS 722 960 11.90% 107728-94-9 w9n11 402672 CHLORINE MONOFLUORIDE ClF 712 999 8.36% 7790-89-8 w9n11 495 " 2,5-Furandione, dihydro- (CAS)" C4H4O3 712 999 8.36% 108-30-5 w9n11 10189 met_632 1.04E+06 315955 286348 5888 26355 23312 17867 109886 46603 37993 500 23641 21481 500 500 51151 50448 44710 19.9881521 18.26935957 18.12741 12.52356196 14.68578907 14.50878516 14.1250098 16.74564807 15.50813521 15.21344601 8.965784285 14.52900344 14.39077354 8.965784285 8.965784285 15.64247482 15.62250945 15.44830993 met632 14.42424242 0.025239968 0.360567137 1.379279438 0.909985879 -0.398780991 0.207260239 0.875087325 13.9060454 18.79497389 15.45959769 12.90274458 10.77411404 15.57109807 0 0 1 1 0 2 14.70050565 0.945956944 0.062608982 0 0 1 1 C13H11BrS 1.248431535 black 0.545157327 -1.255579027 -1.266897303 -1.031289174 -1.021077498 0.47606471 -0.929047357 0.395865394 -0.894633495 -0.952450498 -0.89416719 0.304634485 -0.912222436 -0.902007961 0.05277377 -0.937350513 -0.944790729 -0.967098111 30581 1 65 13381 44.906002 56.062069 -1709 1-Butanol (CAS) C4H10O 477 890 20.80% 71-36-3 w9n11 2595 " Butane, 1-methoxy-" C5H12O 468 814 15.10% 628-28-4 w9n11 6318 " Butane, 1-methoxy- (CAS)" C5H12O 468 814 15.10% 628-28-4 w9n11 6322 met_700 1.04E+06 315955 286348 5888 26355 23312 17867 109886 46603 37993 500 23641 21481 500 500 51151 50448 44710 19.9881521 18.26935957 18.12741 12.52356196 14.68578907 14.50878516 14.1250098 16.74564807 15.50813521 15.21344601 8.965784285 14.52900344 14.39077354 8.965784285 8.965784285 15.64247482 15.62250945 15.44830993 met700 14.42424242 0.025239968 0.360567137 1.379279438 0.909985879 -0.398780991 0.207260239 0.875087325 13.9060454 18.79497389 15.45959769 12.90274458 10.77411404 15.57109807 0 0 1 1 0 2 14.70050565 0.945956944 0.062608982 0 0 1 1 C4H10O 1.248431535 black 0.067552493 0.037613552 0.045370587 -1.031289174 0.158263015 -0.996562187 -0.929047357 -0.899620229 -0.894633495 0.245546494 -0.89416719 0.216260057 0.725386024 0.337594427 0.348601967 -0.937350513 -0.944790729 -0.967098111 28127 0.804842 150 13022 43.702003 97.101273 -1709 " 1-Allyl-3,5-bis(trimethylsilyl)benzene" C15H26Si2 473 615 17.50% w9n11 358491 " N-(5,6-dihydrobenzo[h]quinazolin-4-yl)-trans-4-hydroxy-L-proline" C17H17N3O3 472 776 16.80% 97249-03-1 w9n11 494238 " (5,7-Di-tert-butylbenzothiazol-2-yl)amine" C15H22N2S 465 609 12.90% w9n11 358427 met_587 102690 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 16.64793617 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met587 9.108225108 0.16758243 -1.01630962 -0.604788765 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.52650158 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.477927744 0.945964617 0.197886007 0 0 0 0 C15H26Si2 2.221895253 black 0.53906933 0.59798968 -0.232964788 -1.031289174 -0.176436728 -0.160044011 -0.011188518 -0.02544047 -0.06936715 0.117995028 -0.051554848 -0.101484717 -0.912222436 -0.902007961 -0.088737649 0.11171441 -0.020796119 -0.048312062 29479 1 195 13086 43.916 129.059692 -857 " (1S,4R,5R)-4-Hydroxy-2-oxa-6-azabicyclo[3.3.0]octane" C6H11NO2 588 910 32.30% w9n11 35226 [5-(Phenylthiomethyl)tetrahydrofuran-2-yl]acetic acid C13H16O3S 533 814 6.25% w9n11 328828 " Adipic acid, isohexyl tridec-2-yn-1-yl ester" C25H44O4 532 654 6.01% mainlib 113449 met_639 149016 140108 122562 16783 11491 7172 12960 9261 8932 18098 9817 12053 15515 14550 8386 9728 7671 17564 17.18510772 17.09617981 16.90315222 14.034713 13.48821673 12.80815977 13.6617781 13.17695227 13.12476754 14.14354265 13.2610665 13.55710466 13.92137608 13.82873153 13.03376711 13.24792751 12.90519895 14.10033382 met639 11.72294372 0.068442795 0.231929427 0.902919979 0.314000903 0.407411567 0.410382637 0.279852558 13.4436965 17.06147992 13.32116597 13.6539046 13.59462491 13.41782009 0 1 0 0 1 2 14.2097991 0.946086318 0.120441542 0 0 0 0 C6H11NO2 2.938785226 black 0.156652478 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 0.127720398 -0.899620229 -0.894633495 0.618904032 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 23304 1 29 15796 53.009003 208.03331 -573 " 7-(Methylthio)acenaphtho[1,2-c]furan" C15H10OS 715 785 64.40% w9n11 289957 " 1,9-Dimethyl-2-(2-hydroxyethyl)carbazole" C16H17NO 693 759 25.40% w9n11 293196 " 1,3-Dihydro-1-methoxy-3-(o-tolyl)isobenzofuran" C16H16O2 645 706 5.27% w9n11 296844 met_447 500 2996 500 500 500 500 500 500 500 500 500 3052 500 500 500 500 500 2769 8.965784285 11.54882191 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.57553925 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.43514934 met447 7.064935065 0.314883794 -1.01630962 -1.083350105 -0.907767027 -0.909665007 -0.669467183 -0.723316983 8.965784285 9.826796826 8.965784285 9.835702605 8.965784285 9.788905969 0 0 0 0 0 0 9.476594794 0.946097673 0.34618056 0 0 0 0 C15H10OS 3.924490147 black 0.915213135 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 16465 0.907397 208 12034 40.387001 85.028877 -1051 " 2(3H)-Furanone, 5-dodecyldihydro-" C16H30O2 531 610 26.20% 730-46-1 replib 12299 " 2(3H)-Furanone, 5-dodecyldihydro-" C16H30O2 531 610 26.20% 730-46-1 w9n11 336434 Tetrahydropyranyl ether of citronellol C15H28O2 516 664 15.90% mainlib 54642 met_274 227504 144491 140742 9483 9569 7906 13625 7603 6737 11999 8515 5001 6095 8905 6328 9711 10594 7495 17.79553239 17.14062011 17.10269339 13.21112782 13.22415245 12.94873224 13.73396861 12.89235308 12.71789058 13.55062656 13.05579081 12.28800089 12.57341051 13.1203999 12.62753388 13.24540415 13.37095979 12.87171276 met274 9.835497836 0.131752695 0.14377161 0.981642689 0.256817212 0.17431774 0.213103719 0.209808234 13.12800417 17.34628196 13.11473742 12.96480609 12.77378143 13.16269224 0 1 1 1 0 3 13.87245983 0.946335714 0.17919689 0 0 0 0 C16H30O2 2.105352586 black 1.238908255 -1.255579027 0.778179448 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 19310 1 203 12034 40.387001 85.028877 -1647 " Sulfurous acid, isohexyl 2-propyl ester" C9H20O3S 527 920 12.90% mainlib 9793 " Sulfurous acid, isohexyl 2-propyl ester" C9H20O3S 527 920 12.90% w9n11 202439 " 2(3H)-Furanone, 5-dodecyldihydro-" C16H30O2 524 618 11.40% 730-46-1 mainlib 54860 met_330 227504 144491 140742 9483 9569 7906 13625 7603 6737 11999 8515 5001 6095 8905 6328 9711 10594 7495 17.79553239 17.14062011 17.10269339 13.21112782 13.22415245 12.94873224 13.73396861 12.89235308 12.71789058 13.55062656 13.05579081 12.28800089 12.57341051 13.1203999 12.62753388 13.24540415 13.37095979 12.87171276 met330 9.835497836 0.131752695 0.14377161 0.981642689 0.256817212 0.17431774 0.213103719 0.209808234 13.12800417 17.34628196 13.11473742 12.96480609 12.77378143 13.16269224 0 1 1 1 0 3 13.87245983 0.946335714 0.17919689 0 0 0 0 C9H20O3S 2.105352586 black 0.184179244 0.281094652 0.416945899 -0.481857431 -1.021077498 -0.996562187 -0.929047357 0.010857796 -0.894633495 -0.251155455 -0.214042785 -0.366924392 -0.912222436 -0.902007961 -0.473197067 -0.937350513 -0.355408194 -0.025466762 20558 1 99 12034 40.387001 85.028877 -1275 " 2(3H)-Furanone, 5-dodecyldihydro-" C16H30O2 544 630 26.00% 730-46-1 mainlib 54860 " 1-Decanol, 10-[(tetrahydro-2H-pyran-2-yl)oxy]-" C15H30O3 513 596 7.09% 43047-93-4 mainlib 54855 " 1-Decanol, 10-[(tetrahydro-2H-pyran-2-yl)oxy]-" C15H30O3 513 596 7.09% 43047-93-4 w9n11 347410 met_361 227504 144491 140742 9483 9569 7906 13625 7603 6737 11999 8515 5001 6095 8905 6328 9711 10594 7495 17.79553239 17.14062011 17.10269339 13.21112782 13.22415245 12.94873224 13.73396861 12.89235308 12.71789058 13.55062656 13.05579081 12.28800089 12.57341051 13.1203999 12.62753388 13.24540415 13.37095979 12.87171276 met361 9.835497836 0.131752695 0.14377161 0.981642689 0.256817212 0.17431774 0.213103719 0.209808234 13.12800417 17.34628196 13.11473742 12.96480609 12.77378143 13.16269224 0 1 1 1 0 3 13.87245983 0.946335714 0.17919689 0 0 0 0 C16H30O2 2.105352586 black -0.593332092 -0.667737433 -0.599205989 -1.031289174 -1.021077498 0.411905442 1.40621363 1.490698162 1.413594972 0.633531831 0.881123968 0.887657705 0.131518362 -0.902007961 0.120581826 0.807835072 0.95452188 0.950734666 30179 1 59 13128 44.056999 149.024338 -158 " 2,3,3,4,4,5,5-Heptafluoro-1-(2-methyl-1-phenyl-1-propenyl)cyclopentene" C15H11F7 849 849 57.30% w9n11 526444 " (Z)-1,3,5-Triisopropyl-2-propenylselanylbenzene" C18H28Se 824 824 17.50% w9n11 527440 3-(1'-Hydroxycyclohexyl)-1-[2'-(methylseleno)phenyl]-propenone C16H20O2Se 820 820 14.80% w9n11 526739 met_670 98793 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 16.5921212 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met670 9.108225108 0.16758243 -1.01630962 -0.609939407 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.50789659 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.474206746 0.946336145 0.197886007 0 0 0 0 C15H11F7 3.382534929 black 1.105601879 2.276311137 1.802195153 1.463577503 1.212134844 -0.996562187 1.092377475 -0.899620229 1.624438646 1.236238992 1.241624919 -0.91438692 1.164318572 -0.902007961 1.011476453 -0.937350513 1.201013699 1.447230539 1893 1 9 2528 8.493 62.990349 139 " Methane, sulfinylbis- (CAS)" C2H6OS 877 877 76.30% 67-68-5 w9n11 3092 Dimethyl Sulfoxide C2H6OS 863 863 76.30% 67-68-5 w9n11 3091 Dimethyl Sulfoxide C2H6OS 863 863 76.30% 67-68-5 replib 7755 met_38 500 500 500 500 500 500 98162 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 16.58287702 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met38 16.70995671 0.010410436 -1.01630962 -1.313702649 -0.184231211 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 11.5048152 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.473590467 0.946397706 0.048467697 0 0 1 1 C2H6OS 7.416737195 black -0.815075305 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 7525 0.980184 37 8905 29.889 146.037155 -937 Radarin A C28H39NO2 497 631 59.80% w9n11 704711 Naloamine C17H24N2 458 794 14.10% w9n11 342674 " tetramethyl (+-)-(2?,5?,8?,11?,12?,15?)-21,22-dioxo-23,24-dioxaheptacyclo[10.6.3.1(2,11).1(5,8).1(15,18).0(4,9)]tetracosa-3,6,9,13,16,19-" C30H24O12 457 635 13.60% 135524-20-8 w9n11 794861 met_103 3282 2192 1727 643 683 737 500 1020 1048 1611 500 955 1080 500 1240 500 674 760 11.68035952 11.09803208 10.75405237 9.328674927 9.415741768 9.525520809 8.965784285 9.994353437 10.033423 10.65374078 8.965784285 9.899356923 10.0768156 8.965784285 10.27612441 8.965784285 9.396604781 9.569855608 met103 7.480519481 0.278682747 -0.888850945 -0.707887738 -0.713518311 -0.680440345 -0.670428786 -0.854722078 9.423312502 11.17748132 9.664520241 9.839627329 9.772908096 9.310748225 0 0 0 0 1 1 9.953057043 0.946775695 0.31047492 0 0 0 0 C28H39NO2 4.885983305 black -0.667123406 -0.685124264 -0.771415543 -0.930160802 -0.895071254 -0.841320779 -0.929047357 -0.612647047 -0.59886053 -0.471956614 -0.89416719 -0.645162555 -0.598337129 -0.902007961 -0.540975945 -0.937350513 -0.825889333 -0.800926388 30269 0.775803 181 14129 47.416 115.106041 -760 8-Hydroxy-6-methoxy-7-methyl-2-(phenoxymethyl)naphthoquinone C19H16O5 574 856 70.30% w9n11 527565 " 6-(t-Butylimino)-8-phenyl-3,4-dihydro-2H, 6H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile" C18H20N4S 547 807 20.70% w9n11 527336 " 2-[4-(Methoxycarbonyl)butyl]-4',7-dimethoxyisoflavone" C23H24O6 479 708 3.13% w9n11 670062 met_675 500 18150 2462 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 14.14768193 11.26561505 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met675 9.108225108 0.16758243 -1.01630962 -0.639179123 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.45969375 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.464566178 0.947300079 0.197886007 0 0 0 0 C19H16O5 2.427578054 black -0.248727615 1.808041405 1.382389412 0.835031451 0.511093882 0.266061366 0.072319714 -0.006531991 -0.11032985 -0.213206651 0.012708912 -0.91438692 0.007426713 -0.261737251 -0.25125883 0.549151011 0.206059582 0.012540165 43482 1 11 1459 4.906 156.994766 -447 " ?-Terpineol [?,alpha.,4-trimethyl-3-cyclohexene-1-methanol]" C10H18O 735 917 67.00% w9n11 76942 1-(Phenylseleno)bicyclo[3.3.1]nonan-3-one C15H18OSe 681 971 13.10% 66921-82-2 w9n11 447827 " (1S*,6S*,7S*)-Tricyclo[5.3.2.0(1,6)]dodecan-7-ol" C12H20O 660 739 5.58% 94250-34-7 w9n11 132160 met_951 31611 27631 30076 5960 4173 4463 11158 9059 8255 1248 5309 3757 5529 3971 6789 5726 6017 6895 14.94813905 14.75400016 14.87632509 12.54109662 12.02686921 12.12379809 13.44579084 13.14513609 13.0110525 10.28540222 12.37422443 11.8753654 12.43280286 11.95528665 12.72898337 12.48331195 12.55482864 12.75133484 met951 15.74025974 0.01521812 -0.106495546 0.300424609 0.280024675 0.059652652 -0.199552569 0.053146726 12.23058797 14.8594881 13.20065981 11.51166402 12.37235762 12.59649181 0 0 1 0 0 1 12.90813227 0.947510276 0.048467697 0 0 1 1 C10H18O 32.0005638 black -0.664213386 -0.517631408 -0.563673185 -0.506808125 -0.361262198 -0.474361987 -0.440202382 -0.470225973 -0.438844793 -0.259276041 -0.454308407 -0.91438692 -0.46444348 -0.902007961 -0.914764625 -0.4693637 -0.473046595 -0.520910055 25492 0.907397 52 15994 53.672997 277.078033 -326 " 4-Oxo-4-(1,10-phenanthrolin-5-ylamino)butanoic acid" C16H13N3O3 709 709 89.30% w9n11 451165 Ethyl ?-azido-?-hydroxy-?-{1'-[4''-methoxybenzyl)-2'-methylthio-imidazol-5'-yl}-propionate C18H23N5O4S 617 850 7.47% w9n11 683401 9-?-D-Ribofuranosyl-9H-purine-6-carbonitrile C11H11N5O4 551 700 1.17% w9n11 400119 met_495 86114 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 16.39396018 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met495 9.108225108 0.16758243 -1.01630962 -0.628225832 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.44184292 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.460996011 0.947657548 0.197886007 0 0 0 0 C16H13N3O3 5.162335783 black -0.438603684 -1.255579027 -0.668700181 -1.031289174 -0.80574739 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.627902609 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 25912 0.775803 76 12775 42.872997 265.17926 -1618 2-Methyl-4-(4'-chlorophenyl)-6-(2'-pyridyl)pyridine C17H13ClN2 435 439 55.90% w9n11 409917 " 9-Methoxy-7,11b-dihydrobenz[b]indeno[1,2-d]pyran-6a,10-diol" C17H16O4 409 497 16.80% w9n11 421529 " 3-Methyl-5-(5,5-dimethyl-1-oxide-4,5-dihydro-3H-pyrrol-2-yl)hexa-2,4-dienoic acid ethyl ester" C15H23NO3 400 850 12.20% w9n11 366854 met_517 2663 3208 2440 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.37883671 11.64745843 11.25266543 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met517 15.65367965 0.015738588 -1.01630962 -0.640664371 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.42632019 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.457891466 0.947968616 0.048467697 0 0 1 1 C17H13ClN2 6.185227965 black -0.300817702 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.886570923 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30296 1 101 13258 44.493 71.085777 -122 " 2-(9-Anthracenyl)-5,6,7,8-tetrahydro-8-quinolone" C23H17NO 841 841 32.00% 123030-24-0 w9n11 525750 " 6,7-methylenedioxy-1-(3,4-methylenedioxyphenylethyl)-3,4-dihydroisoquinoline" C19H19NO4 838 838 28.30% w9n11 529976 4-(4-Chlorophenyl)-2-(4-methylpiperidino)-6-methylbenzonitrile C20H21ClN2 835 835 25.00% w9n11 528090 met_679 82634 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 16.33444788 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met679 9.108225108 0.16758243 -1.01630962 -0.633717665 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.42200548 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.457028525 0.948055117 0.197886007 0 0 0 0 C23H17NO 1.597684512 black -1.418631617 1.250744314 -1.266897303 -1.031289174 -1.021077498 0.443938201 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.086636679 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 8802 1 19 11459 38.458 87.044258 -257 " Olean-12-ene-3?,16?,22?,28-tetrol" C30H50O4 604 650 93.50% 53227-91-1 w9n11 753901 " 2-[1'-Hydroxy-2',2'-dimethylpropyl)-3,5-dimethyl-3,4-hexadienenitrile" C13H21NO 468 661 3.47% w9n11 201465 " 2,2-Dichloro-1-phenylethanone oxime" C8H7Cl2NO 452 452 2.00% w9n11 188337 met_138 500 500 500 500 500 500 500 500 500 3070 500 500 2775 500 500 2417 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.58402294 8.965784285 8.965784285 11.43827206 8.965784285 8.965784285 11.23900176 8.965784285 8.965784285 met138 13.85281385 0.031324232 -1.01630962 -1.313702649 -0.907767027 -0.67682501 -0.671898834 -0.739327658 8.965784285 8.965784285 8.965784285 9.838530503 9.789946875 9.723523442 0 0 0 0 0 0 9.456713878 0.948086661 0.070593488 0 0 1 1 C30H50O4 2.263358937 black -0.155662402 -0.091131489 -0.103431548 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 0.163880209 -0.89416719 -0.91438692 0.114349572 -0.902007961 -0.914764625 0.256274995 -0.944790729 -0.967098111 20731 1 31 14949 50.167 152.063919 -329 ethyl 2-ethoxycarbonyl-4-pyrrolepropionate C12H17NO4 643 916 89.30% 91645-71-5 w9n11 292228 " (2R,5S)-Tricarbonyl[2-5-?-(2E,4E)-2,4-hexadienayl]iron" C9H8FeO4 528 709 5.35% w9n11 281372 " erythro-1-(?,3-dihydroxy-4-methoxybenzyl)-2,2-dimethyl-6,7-methylenedioxy-1,2,3,4-tetrahydroisoquinolinium chloride" C20H24ClNO5 506 670 2.11% w9n11 665528 met_369 1460 6421 2126 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 10.51175265 12.64858228 11.05392588 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met369 10.97835498 0.089047706 -1.01630962 -0.649755439 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.40475361 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.453578149 0.948401139 0.137896733 0 0 0 0 C12H17NO4 3.031154325 black 1.238908255 -1.255579027 0.778179448 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 32251 1 35 5102 17.129 81.000519 -278 " anti-2-Propylbicyclo[3.1.0]hexaneNon-1,2,8-triene" C9H16 831 967 29.50% w9n11 29611 " sys-2-Propylbicyclo[3.1.0]hexaneNon-1,2,8-triene" C9H16 823 956 22.00% w9n11 29612 3-Allylcyclohex-1-ene C9H14 818 944 17.80% w9n11 27768 met_774 21674 65520 17081 154062 192632 237107 716479 676558 809014 216072 772157 2.11E+06 555176 630684 822504 705424 684756 705191 14.40367781 15.99964774 14.06010482 17.23315153 17.55548786 17.85517873 19.45056489 19.36785409 19.62580514 17.72115261 19.55853469 21.00881157 19.08258568 19.26655781 19.64966317 19.42813113 19.38523048 19.42765454 met774 16.9004329 0.009656218 1.375296189 0.285882557 2.039965092 2.040928137 2.049781141 1.936547244 17.54793937 14.82114346 19.48140804 19.42949962 19.33293555 19.41367205 1 0 0 0 0 1 18.49573174 0.948756157 0.048467697 0 0 1 1 C9H16 4.728852764 black -1.418631617 -1.255579027 -1.266897303 2.670046134 2.808495054 2.773528019 2.967875063 2.912668272 2.893836703 2.939669424 2.893507713 -0.91438692 2.946833558 3.008927057 -0.914764625 2.85394776 2.810672576 2.797749738 30251 0.999997 57 13479 45.235001 141.067871 -1844 " 1,2-Di-n-hexyl-1,2-dimethyl-2-propoxydisilane" C17H40OSi2 385 662 13.30% 95999-61-4 w9n11 507653 " methyl 3,5-di(t-butyl)-biphenyl-2-dithiocarboxylate" C22H28S2 372 574 8.56% 119337-38-1 w9n11 600357 5-bromo-1-(4-fluorophenylsulfenyl)methyl-2(1H)-pyrimidinone C11H8BrFN2OS 365 672 6.56% 83768-18-7 w9n11 500931 met_674 2104 2700 1256 500 500 500 500 500 500 500 500 500 500 500 500 500 688 934 11.03891899 11.39874369 10.29462075 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.426264755 9.86727874 met674 11.08225108 0.085867385 -1.01630962 -0.782695253 -0.907767027 -0.909665007 -0.920334869 -0.824721138 8.965784285 10.91076114 8.965784285 8.965784285 8.965784285 9.419775926 0 0 0 0 0 0 9.445577985 0.949204411 0.137896733 0 0 0 0 C17H40OSi2 3.118555718 black 0.312630079 -0.014661573 0.163101789 -0.853538852 -1.017858256 -0.996562187 -0.540670757 -0.535658619 -0.483976097 -0.486486211 -0.484920929 -0.612095796 -0.378744077 -0.855248955 -0.822931157 -0.937350513 -0.634489372 -0.700029608 30438 0.995061 59 13445 45.120998 199.032593 -973 " (E)-3,4-di(t-Butyl)1,1,2,2-tetrakis(trimethylsilyl)-1,2-disilacyclobutane" C22H56Si6 470 842 32.20% w9n11 762628 4-N-[2'-(Methoxymethyl)pyrrolidin-1'-yl]amino-3-methyloctane C15H32N2O 469 860 31.00% w9n11 341739 " 5,9-Dimethyl-14-ethyl-7,7-difluorodipyrro[c,f]]-[1,3]diaza-[2]-boracyclohexene complex" C21H19BF2N2 414 756 6.01% w9n11 583312 met_689 500 500 18557 500 500 500 500 500 500 500 500 500 500 500 500 1953 500 500 8.965784285 8.965784285 14.17967588 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.93147623 8.965784285 8.965784285 met689 6.545454545 0.364933019 -1.01630962 -0.832158857 -0.907767027 -0.909665007 -0.920334869 -0.767793544 8.965784285 10.70374815 8.965784285 8.965784285 8.965784285 9.621014934 0 0 0 0 0 0 9.444423187 0.949320473 0.395983376 0 0 0 0 C22H56Si6 4.411085788 black 0.110365543 0.519348928 0.539373205 0.725668198 0.6287575 0.63594832 0.669016081 0.525809939 0.672190319 0.572209943 0.71020356 -0.91438692 0.7336758 0.630962575 0.848155283 0.234905987 0.371259787 0.327573387 20729 0.999946 45 13741 46.114002 151.041565 -1011 Z-1-Chloro-5-trimethylsilyl-2-trimethylsilyloxyhex-4-ene C12H27ClOSi2 407 853 56.80% w9n11 402603 " (R)-4,5,8-Trimethoxy-1-(1',5',8'-trimethoxy-3'-methylnaphthalen-2'-yl)naphthalene-2-methanol" C28H30O7 352 405 11.00% w9n11 756407 " 3-(1-Hydroxy-1-cyclohexyl)-5,5-dimethyl-2-cyclohexen-1-one" C14H22O2 338 577 6.89% w9n11 243971 met_368 500 8363 4245 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 13.02980485 12.05154884 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met368 9.108225108 0.16758243 -1.01630962 -0.666283059 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.34904599 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.442436626 0.949520197 0.197886007 0 0 0 0 C12H27ClOSi2 3.275394857 black -0.262185417 -0.033820465 0.053623808 0.202235374 -0.039500074 -0.052675103 0.192529749 0.118566808 0.101181163 0.015080063 -0.049303353 -0.043152856 0.114480903 -0.111699816 -0.025503259 0.07227271 0.083409863 -0.132523953 45129 1 48 3466 11.64 211.007385 -211 " 3,6,6-Trimethyl-2-thioxo-2,3,6,7-tetrahydro-1,3-benzoxazol-4(5)-one" C10H13NO2S 846 920 34.50% w9n11 211839 1-methoxy-4-pyrrolidinonaphthalene C15H17NO 806 806 7.99% w9n11 258746 N-(p-methoxyphenyl)-N-ehylaniline C15H17NO 806 806 7.99% 92115-23-6 w9n11 258758 met_985 154638 102994 144516 59865 43414 67077 92803 86514 110232 82549 112084 79325 123384 99941 79478 78040 89665 87509 17.23853536 16.65220077 17.1408697 15.86942516 15.40587273 16.03353055 16.50188382 16.40064599 16.75018357 16.33296312 16.77422082 16.275488 16.9127958 16.60878903 16.27826795 16.25192616 16.45225733 16.41714378 met985 17.28138528 0.008302886 0.879548221 0.890211813 1.218372823 1.262653154 1.205022824 1.096671947 15.76960948 17.01053528 16.55090446 16.46089065 16.59995093 16.37377576 0 0 0 0 0 0 16.59921141 0.950021606 0.048467697 0 0 1 1 C10H13NO2S 18.12778222 black -0.597194973 -0.599560527 -0.485981732 -0.393664288 -0.485780442 -0.09500087 -0.058323568 -0.141022865 -0.198589437 -0.183237888 -0.205018938 -0.232974775 0.021028166 -0.353586997 -0.305205754 -0.120000648 -0.072146875 -0.140848398 24054 1 143 12549 42.114998 85.028961 -1187 " 2(3H)-Furanone, 5-dodecyldihydro-" C16H30O2 625 688 29.40% 730-46-1 replib 12299 " 2(3H)-Furanone, 5-dodecyldihydro-" C16H30O2 625 688 29.40% 730-46-1 w9n11 336434 " 2(3H)-Furanone, 5-dodecyldihydro-" C16H30O2 621 701 29.40% 730-46-1 mainlib 54860 met_463 330839 305624 265899 23033 17258 16939 22069 19793 17558 29510 19225 10531 13942 14326 15721 23507 19480 16853 18.33576979 18.22139831 18.02051883 14.49141471 14.07497766 14.04806109 14.42973364 14.27270268 14.0998409 14.8489163 14.23069598 13.36235482 13.76714991 13.80634823 13.94040537 14.52080281 14.24970606 14.04071781 met463 13.57575758 0.034751393 0.443753134 1.21264717 0.578896494 0.476963378 0.548453459 0.515898248 14.20481782 18.19256231 14.26742574 14.14732237 13.83796784 14.27040889 0 0 1 1 0 2 14.94313743 0.950591393 0.074447649 0 0 1 1 C16H30O2 2.018971033 black 0.335882837 0.404685998 0.258516185 0.39499775 0.427136261 0.081253738 0.199455577 0.015276962 -0.002490371 0.41601169 0.10154387 -0.211537388 0.182529399 0.362552583 0.260184141 0.458088972 0.369972167 0.462482025 28288 1 304 12549 42.114998 85.028961 -830 " 2(3H)-Furanone, 5-dodecyldihydro-" C16H30O2 619 725 37.40% 730-46-1 mainlib 54860 2-HEPTADEC-5''-EN-1''-YLOXY TETRAHYDROFURAN C22H42O2 607 609 24.90% 56666-95-6 w9n11 561638 " 2(3H)-Furanone, 5-dodecyldihydro-" C16H30O2 584 672 37.40% 730-46-1 replib 12299 met_592 330839 305624 265899 23033 17258 16939 22069 19793 17558 29510 19225 10531 13942 14326 15721 23507 19480 16853 18.33576979 18.22139831 18.02051883 14.49141471 14.07497766 14.04806109 14.42973364 14.27270268 14.0998409 14.8489163 14.23069598 13.36235482 13.76714991 13.80634823 13.94040537 14.52080281 14.24970606 14.04071781 met592 13.57575758 0.034751393 0.443753134 1.21264717 0.578896494 0.476963378 0.548453459 0.515898248 14.20481782 18.19256231 14.26742574 14.14732237 13.83796784 14.27040889 0 0 1 1 0 2 14.94313743 0.950591393 0.074447649 0 0 1 1 C16H30O2 2.018971033 black -1.418631617 -0.525701649 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 28135 1 89 14506 48.681004 211.235901 -382 " 8-Benzoyl-6-methyl-1,2,3,4-tetrahydro-1H-pyrrolo[1,2-a]pyrimidine" C15H16N2O 591 816 57.10% w9n11 296295 4-Methoxy-8-tosyloxy-1-vinyl-?-carboline C21H18N2O4S 579 888 38.00% w9n11 666910 " 7-Ethoxy-6-chloro-2,2-dimethyl-4-chromanone" C13H15ClO3 464 590 2.28% w9n11 334544 met_588 500 13010 2431 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 13.66733334 11.24733418 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met588 9.108225108 0.16758243 -1.01630962 -0.68370448 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.29348393 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.431324215 0.950638964 0.197886007 0 0 0 0 C15H16N2O 4.339185383 black -1.418631617 0.669772965 0.615136612 -0.188982833 -0.540927275 -0.45138285 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.455101253 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 25303 1 90 13504 45.318996 167.034927 -1014 " Methyl (+-)-(methyl-2-O-propargyl-3-bromo-3,5-dideoxy-?,L-arabinohexafuranosid)uronate isomer" C11H15BrO5 577 867 65.30% w9n11 479755 Benzhydryltribenzotriquinacene C35H26 541 662 16.10% 91158-97-3 w9n11 731718 " 3,3-Dicarbomethoxy-13-Methoxy-8,11-dioxotetracyclo[5.5.2.0(1,5).0(7,12)]tetradec-13-ene" C17H22O7 528 658 10.40% w9n11 560022 met_490 420263 500 500 500 7044 500 500 5541 5259 19532 4653 500 500 500 500 500 1925 500 18.68093292 8.965784285 8.965784285 8.965784285 12.78217919 8.965784285 8.965784285 12.43593065 12.36057278 14.25355206 12.18394547 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.91064273 8.965784285 met490 4.19047619 0.650917288 -0.660061451 -0.417182527 -0.271549331 -0.909665007 -0.120351165 -0.77082709 10.23791592 12.20416716 11.25409591 11.80109394 8.965784285 9.614070433 0 0 0 1 1 2 10.76784235 0.950786201 0.670080095 0 0 0 0 C11H15BrO5 3.685759654 black -0.276432702 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 7638 1 15 9050 30.375 121.064941 -871 Cryptophycin-24 C34H42N2O8 575 773 72.90% w9n11 800775 " 2,3,3a,4,5,7a-Hexahydro-3,3,7a-trimethyl-1H-inden-1-ol" C12H20O 523 658 14.50% w9n11 132233 " 3,5-bis[2'-(4""-Methoxyphenyl))ethenylcarbonyl]-2,6-dimethylpyridine" C27H25NO4 504 623 7.06% w9n11 711816 met_109 2371 1026 1438 500 500 500 500 500 500 500 500 856 681 500 500 942 500 500 11.21127995 10.00281502 10.48984796 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.741466986 9.411510988 8.965784285 8.965784285 9.87958325 8.965784285 8.965784285 met109 7.844155844 0.249744682 -1.01630962 -0.873246341 -0.907767027 -0.867689874 -0.845770886 -0.865161286 8.965784285 10.56798097 8.965784285 9.224345185 9.114359852 9.27038394 0 0 0 0 0 0 9.428570847 0.950916574 0.279672763 0 0 0 0 C34H42N2O8 3.98567707 black 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 30780 1 25 1045 3.517 77.020744 -308 " 1H,1H,2H-Perfluoro-1-decene" C10H3F17 555 603 90.30% 21652-58-4 mainlib 46583 " 1H,1H,2H-Perfluoro-1-decene" C10H3F17 555 603 90.30% 21652-58-4 w9n11 730413 " 1H,1H,2H-Perfluoro-1-decene" C10H3F17 555 603 90.30% 21652-58-4 w9n11 730414 met_719 57375 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 15.80813463 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met719 9.108225108 0.16758243 -1.01630962 -0.682286188 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.24656773 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.421940974 0.951585699 0.197886007 0 0 0 0 C10H3F17 21.89955758 black -1.418631617 1.182162341 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 25944 1 38 15056 50.526001 277.077881 -585 Alcyopterosin C C15H19NO4 642 680 45.60% w9n11 400955 [(tert-Butoxycarbonyl)(4-methylphenylsulfinyl)methylene]triphenylphosphorane C31H31O3PS 632 772 32.20% w9n11 776057 " 1-[2,2-Diphenoxy-1-(phenylsulfonyl)cyclopropyl]-2-methylpropenyl 2-methylpropanoate" C29H30O6S 612 880 14.70% w9n11 772308 met_518 55280 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 15.75447 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met518 9.108225108 0.16758243 -1.01630962 -0.687238395 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.22867952 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.418363332 0.951947166 0.197886007 0 0 0 0 C15H19NO4 5.483867227 black -0.65419211 -0.449223593 -0.688516594 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.63202253 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29090 1 21 7256 24.356001 266.999268 -168 Ethyl 4-Chloro-5-methoxy-3-methylindole-2-carboxylate C13H14ClNO3 879 879 32.40% w9n11 372181 Flustraminol A C16H21BrN2O 874 874 26.10% 78127-88-5 w9n11 555591 " 3-(2-Bromoallyl)-3-hydroxy-1,3-dihydro-2H-indol-2-one" C11H10BrNO2 872 872 24.10% w9n11 371838 met_619 6608 500 500 500 500 500 500 500 500 500 500 500 4170 500 500 500 500 500 12.68999797 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.02583167 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met619 9.627705628 0.141231175 -1.01630962 -0.970029831 -0.907767027 -0.621493137 -0.920334869 -0.949746451 8.965784285 10.20718885 8.965784285 8.965784285 9.985800079 8.965784285 0 0 0 0 0 0 9.418068356 0.951976981 0.190416162 0 0 0 0 C13H14ClNO3 10.96236069 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 26104 0.997029 34 14344 48.137001 136.090042 -302 " tricarbonyl(6-9-?-1-oxo-4-methyl-7-deuterio-2-oxaspiro[4.5]deca-6,8-diene)iron" C12H11DFeO4 736 776 82.70% w9n11 396967 2-Phenyl-N-(2-methylpropyl)-4-quinazolinamine C18H19N3 678 706 15.20% 77651-74-2 w9n11 401578 " 11-Allyl-6-ethyldicyclohepta[b,d]pyran-3,10-dione" C20H18O3 592 624 1.35% w9n11 482324 met_538 5013 500 500 500 500 500 500 669 500 500 750 500 500 500 500 500 1278 1046 12.29145852 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.385862401 8.965784285 8.965784285 9.550746785 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.31967212 10.03066714 met538 6.995670996 0.321247729 -1.01630962 -1.006807306 -0.868699437 -0.909665007 -0.866123149 -0.727549191 8.965784285 10.07434236 9.105810323 9.160771785 8.965784285 9.772041181 0 0 0 0 0 0 9.415749987 0.95221138 0.352819187 0 0 0 0 C12H11DFeO4 2.827140021 black 0.158735616 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.219447531 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47319 1 176 12860 43.158001 158.967026 -403 " Benzene, 1,1'-sulfonylbis[4-chloro-" C12H8Cl2O2S 719 845 56.30% 80-07-9 mainlib 148849 " Benzene, 1,1'-sulfonylbis[4-chloro-" C12H8Cl2O2S 719 845 56.30% 80-07-9 w9n11 425249 " Benzene, 1,1'-sulfonylbis[4-chloro-" C12H8Cl2O2S 706 836 56.30% 80-07-9 replib 24680 met_1044 2.44E+06 668288 739189 39434 26408 22064 20565 22197 17349 58031 21775 14747 18610 13085 12959 50108 22787 22404 21.21844972 19.35011044 19.49558376 15.26715244 14.68868742 14.42940674 14.32790345 14.43807708 14.08256489 15.82453617 14.4103851 13.84813387 14.18379043 13.6756263 13.66166677 15.61275334 14.47592338 14.45146871 met1044 12.32900433 0.05501894 0.608355468 1.71555388 0.583008399 0.477233277 0.704376041 0.675448973 14.7950822 20.02138131 14.28284847 14.69435171 13.84036117 14.84671514 0 1 1 1 0 3 15.53713156 0.95224026 0.103722663 0 0 0 0 C12H8Cl2O2S 3.683373241 black 1.973419762 1.522610414 1.650631463 0.724741492 0.58156621 0.518758701 0.598970773 0.62716217 0.522892254 0.999962578 0.61957689 0.493588654 0.561953354 0.444959876 0.424786601 0.908465677 0.575942927 0.541938315 34160 1 22 3865 12.979 105.033821 113 2-(2-Nitrophenyl)-1-phenylethanone C14H11NO3 935 954 25.70% w9n11 298477 " Ethyl 3-phenyl-2,3-dioxopropanoate" C11H10O4 932 952 22.70% w9n11 197206 " 2,5,6-Tri-O-benzoyl-3-deoxygulono-.gama.-lactone" C27H22O8 898 937 5.82% w9n11 753614 met_817 1.38E+06 1.32E+06 1.32E+06 452004 371112 353018 718013 642185 589788 622568 528221 557940 642249 576074 712632 722681 711922 716355 20.39623684 20.3321065 20.3321065 18.78597601 18.50149513 18.42938222 19.45365044 19.29262944 19.16983694 19.2478719 19.01078213 19.08975046 19.29277321 19.13589462 19.44279774 19.46299944 19.44135966 19.45031519 met817 18.04329004 0.006124917 1.660931713 1.804512349 1.991155895 2.028595671 1.959409815 1.947016347 18.57228445 20.35348328 19.30537227 19.11613483 19.29048853 19.4515581 0 0 0 0 0 0 19.5034074 0.952258448 0.048467697 0 0 1 1 C14H11NO3 8.09259735 black 1.453004393 1.317206641 1.273051532 1.231998275 1.207790908 1.165169101 1.491653333 1.472540873 1.481310436 1.286123777 1.496802546 1.579392192 1.415766557 1.52088567 1.572408313 1.455214128 1.530252434 1.55439434 30163 0.668523 167 14576 48.916 57.070278 -698 " Tetracosane, 11-decyl-" C34H70 791 794 7.35% 55429-84-0 mainlib 24363 " Tetracosane, 11-decyl-" C34H70 791 794 7.35% 55429-84-0 w9n11 756712 " Nonadecane, 2-methyl-" C20H42 784 840 5.63% 1560-86-7 mainlib 24245 met_669 277811 4.71E+06 1.08E+06 247729 125767 500 68289 500 273043 103163 102677 500 81580 500 53913 500 109515 219279 18.0837442 22.16729563 20.04259988 17.91840324 16.9403939 8.965784285 16.05936559 8.965784285 18.05876865 16.65456611 16.64775352 8.965784285 16.31592789 8.965784285 15.71834557 8.965784285 16.74076896 17.74240813 met669 3.497835498 0.744257651 0.55971672 1.728036056 0.605731964 0.424595688 0.521158997 0.570297908 14.60819381 20.0978799 14.36130617 14.08936797 13.66668591 14.48298712 0 1 1 1 1 4 15.33964542 0.952316264 0.755407578 0 0 0 0 C34H70 1.166699607 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.044076375 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.135344478 30675 0.997062 161 14576 48.916 57.070278 -297 Tetratetracontane C44H90 878 879 11.00% 7098-22-8 replib 6126 Tetratetracontane C44H90 878 879 11.00% 7098-22-8 w9n11 802777 " Tetracosane, 11-decyl-" C34H70 869 869 7.95% 55429-84-0 mainlib 24363 met_707 277811 4.71E+06 1.08E+06 247729 125767 500 68289 500 273043 103163 102677 500 81580 500 53913 500 109515 219279 18.0837442 22.16729563 20.04259988 17.91840324 16.9403939 8.965784285 16.05936559 8.965784285 18.05876865 16.65456611 16.64775352 8.965784285 16.31592789 8.965784285 15.71834557 8.965784285 16.74076896 17.74240813 met707 3.497835498 0.744257651 0.55971672 1.728036056 0.605731964 0.424595688 0.521158997 0.570297908 14.60819381 20.0978799 14.36130617 14.08936797 13.66668591 14.48298712 0 1 1 1 1 4 15.33964542 0.952316264 0.755407578 0 0 0 0 C44H90 1.166699607 black -1.137025448 -1.041793762 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 5191 1 19 4108 13.794 57.033485 -205 " Ethyl 1,9-dihydroxyacridine-2-carboxylate" C16H13NO4 673 673 96.10% w9n11 418156 " 3-Ethyl-6-methylocta-5,6-dien-3-ol-" C10H18O 496 717 1.84% w9n11 76899 3-Pyrrolidinol C4H9NO 473 500 0.67% 40499-83-0 w9n11 5569 met_68 3219 2414 500 500 500 500 500 500 500 1675 500 500 500 500 500 500 500 500 11.65239686 11.23720996 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.70994538 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met68 10.71861472 0.097472121 -1.01630962 -0.863217001 -0.907767027 -0.909665007 -0.754837172 -0.949746451 8.965784285 10.6184637 8.965784285 9.547171317 8.965784285 8.965784285 0 0 0 0 0 0 9.412597575 0.952530289 0.146749694 0 0 0 0 C16H13NO4 4.13465891 black -1.418631617 -1.255579027 1.538810047 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 34093 1 86 10199 34.23 102.046432 278 " Maleic anhydride, phenyl- (CAS)" C10H6O3 881 968 95.00% 36122-35-7 w9n11 117514 Phenylmaleic anhydride C10H6O3 873 898 95.00% 36122-35-7 mainlib 76176 Phenylmaleic anhydride C10H6O3 873 898 95.00% 36122-35-7 w9n11 117511 met_815 662987 392505 287428 139258 124422 110992 180358 181308 190856 116487 193983 200509 151185 177534 210685 196157 250372 287255 19.33862106 18.58235151 18.13284108 17.08740068 16.92488208 16.76009617 17.46050389 17.46808306 17.54212502 16.82980943 17.5655707 17.61330747 17.20595548 17.43773582 17.68472808 17.58164929 17.9337137 18.13197248 met815 12.9004329 0.044644611 1.201652761 1.347754189 1.481834881 1.50302018 1.454106172 1.513286967 16.92412631 18.68460455 17.49023732 17.3362292 17.44280646 17.88244516 0 0 0 0 0 0 17.76726454 0.952545411 0.088797722 0 0 1 1 C10H6O3 2.981198715 black 1.526841443 1.523147168 1.702797792 1.739908199 1.660329434 1.901342333 2.066484025 2.013625377 2.023581852 1.634920316 1.950145875 1.933199967 2.04010794 2.045734978 2.009401192 1.838173167 1.787501389 1.785415971 34177 1 20 5200 17.458 105.033768 -148 " 2,3-Dibromo-1-phenyl-1-butanone" C10H8Br2O 952 973 4.87% w9n11 469220 1-phenyl-3-buten-1-one C10H10O 952 961 4.87% 6249-80-5 w9n11 60811 " Ethanone, 2-(formyloxy)-1-phenyl-" C9H8O3 949 958 4.31% 55153-12-3 mainlib 78784 met_818 528560 353011 311433 164938 144906 190862 260203 262887 260190 279586 280083 328803 285855 246442 287775 292075 303685 310149 19.01170772 18.42935361 18.2485623 17.33156429 17.14475781 17.54217037 17.98927807 18.00408328 17.98920599 18.0929326 18.09549489 18.32686394 18.124924 17.91088862 18.13458174 18.15597935 18.21221613 18.24260195 met818 15.96536797 0.013941064 1.317160231 1.314629991 1.623196401 1.677442477 1.69166276 1.602214777 17.33949749 18.56320788 17.99418911 18.17176381 18.05679812 18.20359914 0 0 0 0 0 0 18.19791161 0.952828976 0.048467697 0 0 1 1 C10H8Br2O 6.016368885 black -0.321580717 0.127137091 0.068080328 0.386007435 0.357522939 0.558385803 0.977218877 0.863184666 0.86994904 1.230405603 1.774375061 1.974319843 0.917310252 1.116451529 1.372561245 1.248594408 1.534693144 1.602814981 30907 1 6 1043 3.51 51.02306 244 " Ethane, fluoro- (CAS)" C2H5F 946 946 75.80% 353-36-6 w9n11 408 Cyanoacetylene C3HN 914 914 20.30% 1070-71-9 w9n11 429 " Methane, chlorofluoro- (CAS)" CH2ClF 851 851 3.39% 593-70-4 w9n11 1308 met_725 18980 15826 16623 19470 14323 14644 122674 21797 107442 23722 12175 17042 38637 35878 33743 18674 14914 14103 14.21219237 13.95000904 14.02089315 14.24896526 13.80604608 13.83802206 16.90446999 14.41184196 16.71319854 14.53393803 13.57163415 14.05680704 15.23769546 15.13081185 15.04230063 14.18874337 13.86437963 13.78371447 met725 17.55844156 0.007435823 0.376709826 0.081806058 1.068238165 0.846485088 0.524242841 0.426146844 13.96434447 14.06103152 16.00983683 14.05412641 15.13693598 13.94561249 0 0 0 0 1 1 14.64150864 0.953750382 0.048467697 0 0 1 1 C2H5F 14.53648433 black 1.23482744 1.174876181 1.235422038 0.943947914 0.947817596 1.029192521 1.056787733 1.075626032 1.056817229 1.090719939 1.061201544 1.096787397 1.14231678 1.069577552 1.101386373 1.029725793 1.006666222 0.987247685 2431 1 23 12238 41.070999 95.076256 -1163 " 2,3-dihydro-4-methylthio-1,5-benzothiazepine" C10H11NS2 640 749 38.90% 118971-06-5 w9n11 206395 " 3,5-Dimethoxy-?-nitrostyrene" C10H11NO4 630 737 27.40% w9n11 206374 " 1,3-Dimethylthioindole" C10H11NS2 609 760 11.70% w9n11 206398 met_50 500 500 500 500 500 11729 500 8217 500 5914 500 8887 3987 6778 5405 11483 500 7211 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.5177924 8.965784285 13.00439605 8.965784285 12.52991853 8.965784285 13.11748077 11.96108789 12.72664392 12.4000789 13.48721198 8.965784285 12.81598363 met50 10.00865801 0.124287885 -0.59548058 -1.313702649 -0.532173006 0.057489119 -0.183056154 -0.178177994 10.48312032 8.965784285 10.31198821 11.53772786 12.36260357 11.75632663 1 1 0 0 0 2 10.98688611 0.954148447 0.172066497 0 0 0 0 C10H11NS2 2.314924358 black 1.378308591 1.251119106 1.287272947 0.240958452 0.592880454 0.37568555 0.414912669 1.127144709 0.861655825 0.79652604 -0.89416719 0.884814122 0.424171966 -0.902007961 -0.914764625 0.70002929 0.627789272 0.625605564 47026 1 133 13321 44.705002 57.07029 -253 " CELIDONIOL, DEOXYC29H60?" MF: 885 887 10.40% 630-03-5 w9n11 688155 Pentatriacontane (CAS) C35H72 885 887 10.40% 630-07-9 w9n11 765466 Hentriacontane C31H64 879 880 8.19% 630-04-6 replib 6374 met_1030 6.91E+06 2.65E+06 2.46E+06 302242 269241 246217 169538 1.12E+06 477706 384278 140823 246725 219825 158704 123707 523346 503740 427897 22.72025428 21.33756093 21.23022688 18.20534463 18.03853859 17.90957085 17.37124915 20.0950673 18.86576347 18.55179086 17.10352346 17.91254438 17.74599594 17.27597896 16.91656761 18.99740555 18.94231977 18.70690404 met1030 12.29437229 0.05571484 1.515724398 2.191587982 1.839899537 1.465414755 1.603443552 1.789841859 18.05115136 21.7626807 18.77735997 17.8559529 17.31284751 18.88220978 0 0 1 1 0 2 18.91821017 0.954168031 0.104852233 0 0 0 0 MF: 885 1.276597415 black 2.389182215 2.054326567 2.131255165 1.543540753 1.519659652 1.48397279 1.466218824 2.205475577 1.848004211 1.776303201 1.368341103 1.665686353 1.568337204 1.474624823 1.353282239 1.848359604 1.808615858 1.712550114 34011 1 41 8048 27.013 104.025703 125 2-Ethynyl[(15)N]pyrodine C7H5N 918 991 55.20% w9n11 13146 " 1,3-Isobenzofurandione (CAS)" C8H4O3 873 878 11.80% 85-44-9 w9n11 62782 Talsutin C16H14N2O6S 860 864 7.59% 131-69-1 w9n11 610634 met_812 1.86E+06 505863 515549 110597 100292 110895 147020 139952 128542 198237 129555 125609 132912 126103 133745 110459 105459 108434 20.82687119 18.9483872 18.97575003 16.75495273 16.61384701 16.75883479 17.1656529 17.09457258 16.9718803 17.59686673 16.98320517 16.93858031 17.02011184 16.94424307 17.02912543 16.75315145 16.6863227 16.72645767 met812 16.84848485 0.009856515 1.141620436 1.595582788 1.366431489 1.376134932 1.408059228 1.19296328 16.70921151 19.58366947 17.07736859 17.17288407 16.99782678 16.72197727 0 0 0 0 0 0 17.51074524 0.954226178 0.048467697 0 0 1 1 C7H5N 3.850949654 black -1.418631617 -1.255579027 -1.266897303 1.704215815 -1.021077498 1.49246898 1.849352361 1.79586831 1.809838085 -0.952450498 1.775130965 -0.91438692 1.754383253 -0.902007961 -0.914764625 1.763016487 1.661166486 1.714984684 39954 1 78 10719 35.974998 71.049339 -361 " 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate" C16H30O4 745 811 74.90% 6846-50-0 replib 9085 " 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate" C16H30O4 730 802 74.90% 6846-50-0 mainlib 38660 " 2,2,4-Trimethyl-1,3-pentanediol diisobutyrate" C16H30O4 687 749 74.90% 6846-50-0 replib 9120 met_893 870325 887278 846611 139495 88343 140009 170314 187811 157982 98156 238007 63134 141606 114161 165812 194751 155531 172418 19.73119471 19.75902667 19.69133971 17.08985389 16.4308282 17.09516004 17.37783751 17.51892204 17.26940067 16.58278884 17.86064448 15.94612954 17.11152287 16.80071035 17.33918889 17.57127121 17.24684264 17.39555087 met893 14.35497836 0.025912685 1.186738658 1.632855349 1.453525891 1.400543334 1.297752659 1.38161039 16.87194738 19.72718703 17.38872007 16.79652095 17.08380737 17.40455491 0 0 1 0 0 1 17.68015807 0.954287134 0.063550567 0 0 1 1 C16H30O4 1.974964363 black 1.893999035 1.728745369 1.809529902 1.13959699 1.185437842 0.932178229 1.17680644 1.797446126 1.510810573 1.550652447 0.968702707 1.769763152 0.943478991 1.0011188 0.952983792 1.256224775 1.253114326 1.320399923 29293 0.99998 44 15023 50.414997 277.077881 -814 " 6-Hydroxymethylbenzo[b]naphtho[2,1-d]thiophene" C18H14OS 631 631 74.50% 89817-33-4 w9n11 404856 2-(?-(4-hydroxypheny)-4-hydroxybenzyl)pyridine C18H15NO2 591 785 17.30% w9n11 401487 " 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline" C11H10Cl3NO 554 554 4.20% w9n11 400104 met_626 43376 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 15.4046094 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met626 9.108225108 0.16758243 -1.01630962 -0.719523754 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.11205932 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.395039292 0.954310462 0.197886007 0 0 0 0 C18H14OS 5.495941634 black 1.180672557 1.098478147 1.037113483 1.101343651 1.076426979 0.871524153 0.809064381 0.729615549 0.652111648 1.018381893 0.810955448 0.642669454 0.869105436 0.925895222 0.910180181 1.057518914 0.988716524 1.079609147 37737 1 7 705 2.376 51.005966 -700 " 1-Bromo-2-chloro-1,1-difluoro-ethane" C2H2BrClF2 639 698 66.50% w9n11 124221 " rel-(1R,2S,3R,5R,6S)-5-hydroxy-1,3-dimethylspiro[bicyclo[4.2.0]octane-2,1'-cyclopentane]-3',7-dione 3'-ethylene acetal" C16H24O4 589 901 13.50% 113353-07-4 w9n11 409578 " 2,6-Dimethyl-5-oxoheptanoic acid" C9H16O3 578 578 9.28% w9n11 113274 met_857 1764 500 500 500 500 500 500 500 500 3218 500 1862 500 500 500 500 500 500 10.78463485 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.65194861 8.965784285 10.86263736 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met857 16.03463203 0.013569286 -1.01630962 -1.145857957 -0.907767027 -0.909665007 -0.483114962 -0.949746451 8.965784285 9.572067805 8.965784285 10.49345675 8.965784285 8.965784285 0 0 0 0 0 0 9.392575482 0.954560791 0.048467697 0 0 1 1 C2H2BrClF2 21.46715741 black -0.418385133 -1.255579027 -1.266897303 0.932880649 0.919384398 1.091150157 0.170286812 0.200533691 0.132663022 0.476483727 0.389858856 0.459503623 0.256275859 0.193406855 0.174778705 0.202860259 0.280015747 0.266107365 28654 0.999967 69 13967 46.872002 272.085358 -552 " 2-(2,3-Dimethoxyphenyl)methyl)benzoic acid" C16H16O4 696 702 46.30% w9n11 387594 " 6-Amino-5,8-dihydroxy-4-(trimethylsilylethynyl)quinoline" C14H16N2O2Si 693 700 40.90% w9n11 386565 " 4-(2,2',3,3'-Tetramethoxybiphenyl-6-yl)acetyl morpholine" C22H27NO6 650 655 9.02% w9n11 677953 met_609 500 9256 2271 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 13.17617315 11.14911199 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met609 9.108225108 0.16758243 -1.01630962 -0.736577212 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.09702314 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.392032056 0.954616023 0.197886007 0 0 0 0 C16H16O4 5.804858901 black 0.305872978 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.237886017 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 18320 1 37 9772 32.797001 135.052155 -544 " o-[N-(3,3-Diethoxycarbonyl-6-methylhept-5-enylcarbonyl)-N-methylamino]benzenediazonium tetrafluoroborate" C22H30BF4NO5 651 783 79.00% w9n11 754233 3-Methyl-benzo(b)thiophene-1-oxide C9H8OS 607 769 17.10% 51500-43-7 w9n11 93794 " 4,6-Androstadien-3-one" C19H26O 531 657 2.15% w9n11 383190 met_316 10655 6094 6578 500 1660 500 500 500 500 684 834 741 500 806 500 500 1190 500 13.37924297 12.57317378 12.68343329 8.965784285 10.69696753 8.965784285 8.965784285 8.965784285 8.965784285 9.417852515 9.703903573 9.533329732 8.965784285 9.654636029 8.965784285 8.965784285 10.21674586 8.965784285 met316 9.939393939 0.127227584 -0.854709242 -0.241368657 -0.907767027 -0.843996765 -0.754477605 -0.834662885 9.542845365 12.87861668 8.965784285 9.551695274 9.195401533 9.382771476 0 1 0 1 1 3 9.99485385 0.954775879 0.175018656 0 0 0 0 C22H30BF4NO5 4.117820254 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.114419815 -0.912222436 -0.195198596 -0.914764625 -0.937350513 -0.944790729 -0.967098111 20733 1 31 15069 50.57 152.062897 112 3-hydroxy-5-methoxybenzaldehyde C8H8O3 881 930 74.50% 57179-35-8 w9n11 69931 ATRANOL C8H8O3 817 867 12.20% w9n11 70016 " (E)-8-(3,5-Dimethoxyphenyl)-5-methyloctenal" C17H24O3 797 842 5.57% w9n11 399063 met_370 3665 5556 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.83959748 12.43983088 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met370 9.108225108 0.16758243 -1.01630962 -0.738693556 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 11.08173755 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.388974938 0.954926852 0.197886007 0 0 0 0 C8H8O3 3.006978386 black -0.990642771 -0.270295017 -0.688328529 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 28311 0.983233 127 13321 44.705002 85.101395 -1604 Hentriacontane C31H64 669 738 7.21% 630-04-6 replib 6374 Hentriacontane C31H64 669 738 7.21% 630-04-6 w9n11 721657 " CELIDONIOL, DEOXYC29H60?" MF: 665 734 6.09% 630-03-5 w9n11 688155 met_595 4.79E+06 1.51E+06 1.41E+06 163692 131413 119743 88784 643027 279995 215616 79632 12274 109451 89967 69715 294844 286620 238832 22.19159423 20.52611712 20.42726373 17.32062429 17.00374848 16.8695818 16.43801209 19.29451979 18.09504154 17.71810471 16.28106067 13.58331787 16.73992561 16.4571083 16.08918148 18.16959231 18.12877976 17.86563662 met595 12.53679654 0.051010606 1.240801024 1.996279254 1.605629021 1.213934183 1.031960455 1.561233038 17.06465152 21.04832503 17.94252447 15.86082775 16.42873846 18.05466956 0 0 1 1 0 2 17.86701706 0.955092362 0.097868137 0 0 1 1 C31H64 1.903621322 black 2.344588831 2.21899209 2.266449885 1.60348961 1.636238995 1.511284488 1.500336882 2.205475577 1.95182316 1.87635946 1.482322331 1.752367498 1.588332417 1.515350018 1.413182909 1.789050175 1.74618353 1.669839297 32326 1 33 5983 20.084999 61.010902 -334 " Ethanol, 2-amino- (CAS)" C2H7NO 829 995 22.70% 141-43-5 w9n11 1067 " Methanamine, N-methoxy-" C2H7NO 829 995 22.70% 1117-97-1 w9n11 1075 " Methanamine, N-methoxy-" C2H7NO 829 995 22.70% 1117-97-1 replib 4261 met_779 43328 86420 32985 429519 426085 576629 1.71E+06 1.60E+06 1.69E+06 783792 2.17E+06 3.67E+06 890881 1.24E+06 1.70E+06 2.48E+06 2.88E+06 2.75E+06 15.40301202 16.39907761 15.00952248 18.71236243 18.70078174 19.13728387 20.70556489 20.60964047 20.68859182 19.58011132 21.04926361 21.80734863 19.76487321 20.24190869 20.69710332 21.24190869 21.45763738 21.39100019 met779 17.31601732 0.008189379 1.738141267 0.501408657 2.372805615 2.297758843 2.441086627 2.475121426 18.85014268 15.60387071 20.66793239 20.81224119 20.23462841 21.36351542 1 0 0 0 0 1 19.73643762 0.955093469 0.048467697 0 0 1 1 C2H7NO 3.037635302 black 1.784389382 1.821585743 1.885426639 2.749621855 2.766887871 2.766341861 1.911361148 1.896930742 1.857840088 2.616119031 2.392600929 2.550627332 2.488202024 2.384547393 2.377457903 2.23389148 2.390107606 2.398532088 36512 0.727332 28 5983 20.084999 61.010902 -591 " Disulfide, methyl (methylthio)methyl (CAS)" C3H8S3 772 869 16.10% 42474-44-2 w9n11 49228 " 7,7,8,8,9,9,10,10,10-Nonadeuteriodec-5-enyl acetate" C12H13D9O2 758 999 10.10% w9n11 177628 N-Pentafluorophenyl-N-methylthiomethylcarbamic acid allyl ester C12H10F5NO2S 758 999 10.10% w9n11 534010 met_842 43328 86420 32985 429519 426085 576629 1.71E+06 1.60E+06 1.69E+06 783792 2.17E+06 3.67E+06 890881 1.24E+06 1.70E+06 2.48E+06 2.88E+06 2.75E+06 15.40301202 16.39907761 15.00952248 18.71236243 18.70078174 19.13728387 20.70556489 20.60964047 20.68859182 19.58011132 21.04926361 21.80734863 19.76487321 20.24190869 20.69710332 21.24190869 21.45763738 21.39100019 met842 17.31601732 0.008189379 1.738141267 0.501408657 2.372805615 2.297758843 2.441086627 2.475121426 18.85014268 15.60387071 20.66793239 20.81224119 20.23462841 21.36351542 1 0 0 0 0 1 19.73643762 0.955093469 0.048467697 0 0 1 1 C3H8S3 3.037635302 black 0.536226498 0.598072068 0.292799981 0.907626628 0.960374997 1.016834828 1.140317638 1.153869902 1.347162354 0.878052365 1.040331345 1.175967316 1.136367523 1.204826722 1.192221014 0.664330461 0.667691781 0.773996331 13399 1 43 9796 32.878002 163.077744 320 Methyl 2-(methoxycarboxy)methyl-1-butyl diester of phthalic acid C16H20O6 942 942 28.20% 76644-62-7 w9n11 485911 Methyl 2-(methoxycarboxy)-1-hexyl diester of phthalic acid C17H22O6 942 942 28.20% 76644-63-8 w9n11 522374 Methyl 2-(methoxycarboxy)methyl-1-hexyl diester of phthalic acid C18H24O6 942 942 28.20% 76644-65-0 w9n11 555974 met_214 26816 1703 3024 782 500 753 661 500 500 766 500 500 500 500 500 876 500 905 14.71080643 10.73386272 11.56224242 9.611024797 8.965784285 9.556506055 9.368506462 8.965784285 8.965784285 9.581200582 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.77478706 8.965784285 9.821773982 met214 8.519480519 0.202459544 -0.901760565 -0.386069704 -0.869513072 -0.909665007 -0.861940045 -0.796371337 9.377771712 12.33563719 9.10002501 9.17092305 8.965784285 9.520781775 0 1 1 1 0 3 9.818630263 0.955099791 0.231260428 0 0 0 0 C16H20O6 4.960086808 black 0.5966106 0.710087686 0.735083248 0.473455528 -1.021077498 -0.996562187 -0.929047357 -0.899620229 0.28554141 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 0.491916395 -0.937350513 -0.944790729 -0.967098111 44448 1 64 10708 35.938 149.023819 120 " 1,2-Benzenedicarboxylic acid, diethyl ester (CAS)" C12H14O4 881 891 29.30% 84-66-2 w9n11 242258 " 1,2-Benzenedicarboxylic acid, diethyl ester (CAS)" C12H14O4 876 926 29.30% 84-66-2 w9n11 242261 " 1,2-Benzenedicarboxylic acid, diethyl ester (CAS)" C12H14O4 875 886 29.30% 84-66-2 w9n11 242257 met_970 4.84E+06 5.05E+06 3.34E+06 611935 200872 1.06E+06 161616 555877 1.91E+06 7.13E+06 2.47E+06 285212 191392 114767 1.04E+06 245285 813870 971440 22.20657562 22.26785196 21.67141667 19.22301889 17.61591695 20.01563283 17.30221051 19.08440616 20.86514121 22.76547065 21.23607961 18.12167516 17.546171 16.80834834 19.9881521 17.90409949 19.63443884 19.88976537 met970 9.541125541 0.145354129 1.76551085 2.267895089 1.923981729 1.694085095 2.406355737 1.860775956 18.95152289 22.04861475 19.08391929 20.7077418 18.11422381 19.1427679 0 0 0 1 0 1 19.81945351 0.956208146 0.194523304 0 0 0 0 C12H14O4 4.146692053 black 1.392167421 1.240561643 1.286772025 1.413706241 1.360990609 1.44352812 1.380129765 1.331368732 1.285334131 1.588727647 1.419688388 1.314117972 1.518796554 1.440352745 1.389118447 1.607680573 1.534765479 1.507086049 18873 1 111 12307 41.302998 57.070168 -907 Di-n-decylsulfone C20H42O2S 596 616 28.50% 111530-37-1 mainlib 24550 Di-n-decylsulfone C20H42O2S 596 616 28.50% 111530-37-1 w9n11 579096 Di-n-decylsulfone C20H42O2S 596 616 28.50% 111530-37-1 w9n11 579097 met_325 297385 327984 249549 62480 51147 36884 62957 109124 62224 63049 25589 90854 30951 43755 42288 61978 95231 69231 18.18197235 18.32326591 17.9289636 15.93110683 15.642362 15.1707075 15.94207918 16.73560891 15.92518352 15.94418587 14.64323615 16.47126241 14.9176984 15.41716027 15.36796071 15.91946858 16.53914366 16.07913057 met325 11.74025974 0.068020556 0.827586224 1.199083245 1.120165113 0.874613827 0.989462052 1.042897181 15.58139211 18.14473395 16.2009572 15.68622814 15.23427313 16.1792476 0 0 0 1 0 1 16.28908801 0.956553989 0.120088408 0 0 0 0 C20H42O2S 1.38174396 black 0.583034201 0.716145846 0.680655648 0.628110255 0.435479986 0.286827283 0.346048833 0.152685669 0.049095349 0.307759672 0.061103225 0.161112892 0.228605477 0.231823362 0.071401641 0.392897119 0.259238421 0.499876278 21588 1 158 12307 41.302998 57.070168 -431 " 3-Phenyl-2,3-dimethyl-3H-indole" C16H15N 618 673 64.10% w9n11 240705 Di-n-decylsulfone C20H42O2S 524 563 5.24% 111530-37-1 mainlib 24550 Di-n-decylsulfone C20H42O2S 524 563 5.24% 111530-37-1 w9n11 579096 met_403 297385 327984 249549 62480 51147 36884 62957 109124 62224 63049 25589 90854 30951 43755 42288 61978 95231 69231 18.18197235 18.32326591 17.9289636 15.93110683 15.642362 15.1707075 15.94207918 16.73560891 15.92518352 15.94418587 14.64323615 16.47126241 14.9176984 15.41716027 15.36796071 15.91946858 16.53914366 16.07913057 met403 11.74025974 0.068020556 0.827586224 1.199083245 1.120165113 0.874613827 0.989462052 1.042897181 15.58139211 18.14473395 16.2009572 15.68622814 15.23427313 16.1792476 0 0 0 1 0 1 16.28908801 0.956553989 0.120088408 0 0 0 0 C16H15N 1.38174396 black 0.628973285 0.490091294 0.438473569 -0.769865298 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 24579 1 20 13026 43.714996 105.067062 -231 " 2-Cymantrenyl-1,3-dioxolane" C11H9MnO5 662 970 90.00% w9n11 396732 (E)-2-(1-Hydroxy-1-phenylmethyl)-2-(methylthio)thiolane 1-oxide C12H16O2S2 532 879 3.73% w9n11 340011 6-Acetoxymethyl-2-acetylamino-4-aminopteridine C11H12N6O3 532 779 3.73% 73978-43-5 w9n11 396754 met_480 500 500 500 500 500 500 500 500 500 500 500 2673 6325 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.38424412 12.62684976 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met480 15.51515152 0.016607011 -1.01630962 -1.313702649 -0.907767027 -0.564893848 -0.687855792 -0.949746451 8.965784285 8.965784285 8.965784285 9.771937564 10.18613944 8.965784285 0 0 0 0 0 0 9.371085972 0.956749763 0.049713917 0 0 1 1 C11H9MnO5 2.40345583 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 46794 0.408438 186 12916 43.346001 57.070301 -367 Heptacosane C27H56 821 887 11.20% 593-49-7 replib 6114 Heptacosane C27H56 821 887 11.20% 593-49-7 w9n11 645267 " CELIDONIOL, DEOXYC29H60?" MF: 812 873 8.10% 630-03-5 w9n11 688155 met_1020 4.37E+06 2.69E+06 2.43E+06 233238 272235 162639 120804 779865 415326 356917 121261 391402 119523 100543 95498 292646 266288 283185 22.05920185 21.35917474 21.21252488 17.83144333 18.05449303 17.31131372 16.8823087 19.57286488 18.66388466 18.44522909 16.8877561 18.5782916 16.86692874 16.61745312 16.5431829 18.15879703 18.02262789 18.11138532 met1020 14.32034632 0.0262554 1.427173109 2.13087822 1.726248136 1.284349643 1.637332125 1.573002255 17.7324167 21.54363382 18.37301941 17.9704256 16.67585492 18.09760342 0 0 0 1 0 1 18.53210743 0.956848365 0.063663004 0 0 1 1 C27H56 1.316622057 black 2.206175193 2.060109057 2.126350409 1.439343994 1.524127538 1.318047796 1.326887741 2.059779889 1.792076777 1.745969317 1.308352029 1.857675028 1.319985717 1.286292999 1.246770214 1.615483964 1.554791705 1.548731097 46993 1 161 12916 43.346001 57.070301 -389 Heptacosane C27H56 853 888 9.85% 593-49-7 replib 6114 Heptacosane C27H56 853 888 9.85% 593-49-7 w9n11 645267 " CELIDONIOL, DEOXYC29H60?" MF: 844 871 7.15% 630-03-5 w9n11 688155 met_1027 4.37E+06 2.69E+06 2.43E+06 233238 272235 162639 120804 779865 415326 356917 121261 391402 119523 100543 95498 292646 266288 283185 22.05920185 21.35917474 21.21252488 17.83144333 18.05449303 17.31131372 16.8823087 19.57286488 18.66388466 18.44522909 16.8877561 18.5782916 16.86692874 16.61745312 16.5431829 18.15879703 18.02262789 18.11138532 met1027 14.32034632 0.0262554 1.427173109 2.13087822 1.726248136 1.284349643 1.637332125 1.573002255 17.7324167 21.54363382 18.37301941 17.9704256 16.67585492 18.09760342 0 0 0 1 0 1 18.53210743 0.956848365 0.063663004 0 0 1 1 C27H56 1.316622057 black 2.206175193 2.060109057 2.126350409 1.439343994 1.524127538 1.318047796 1.326887741 2.059779889 1.792076777 1.745969317 1.308352029 1.857675028 1.319985717 1.286292999 1.246770214 1.615483964 1.554791705 1.548731097 21594 0.907393 167 14112 47.359001 155.17363 -1428 1-(4-fluorophenyl)-4-(4-hydroxy-4-(4-bromophenyl)piperidinyl)butanone C21H23BrFNO2 411 769 44.90% w9n11 701977 " N,N'-2-[(1'-( 4""-Bromophenyl )ethylidene)carbohydrazonoyl]-bis(acetamide)" C13H15BrN4O2 379 669 12.00% w9n11 559388 Glaziovine C18H19NO3 369 536 8.46% w9n11 457333 met_404 500 33238 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 15.02054595 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met404 9.108225108 0.16758243 -1.01630962 -0.773745452 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.98403817 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.369435063 0.956918344 0.197886007 0 0 0 0 C21H23BrFNO2 3.276539343 black -1.418631617 -0.540425297 -0.106139241 -1.031289174 -0.882262859 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 7207 1 30 6230 20.914 95.077484 -257 " 2,2-Dichlorodecanal" C10H18Cl2O 609 788 54.00% w9n11 248269 " 2,2-Dichlorooctanal" C8H14Cl2O 598 772 37.10% w9n11 169839 " 1,8-Dioxacyclotetradeca-3,10-diene-2,9-dione" C12H16O4 462 616 1.37% w9n11 249175 met_96 2428 2167 1290 500 500 500 500 500 500 500 500 500 500 500 500 500 608 500 11.24555271 11.08148344 10.33315535 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.247927513 8.965784285 met96 12.60606061 0.049736179 -1.01630962 -0.78836092 -0.907767027 -0.909665007 -0.920334869 -0.923790379 8.965784285 10.8867305 8.965784285 8.965784285 8.965784285 9.059832028 0 0 0 0 0 0 9.368783076 0.956984937 0.095932416 0 0 1 1 C10H18Cl2O 4.546116668 black 1.199948298 1.214591191 1.332904047 1.226875944 0.717579603 0.798159023 1.016021497 0.723024575 0.736266711 0.715422755 0.303331657 0.243584649 0.504595026 0.53390727 0.754053689 0.100097807 0.214507787 0.397750832 30126 1 22 13163 44.174999 208.033722 -611 " Ethyl 6-[(2'-benzoyl-1'-cyano-6',7'--1',2'-dihydroisoquinolin-1'-yl)methyl]-2,3-(methylenedioxy)benzoate" C29H22N2O7 521 742 81.80% w9n11 774166 " 2-Amino-14,5,6,7,8-hexahydro-3-nitro-4-phenylquinolin-5-one" C15H15N3O3 436 792 7.36% w9n11 423776 " 7,8,10,12-Tetramethyl-1,2-dimethoxybenzo[d]heptalene" C22H24O2 415 561 3.13% w9n11 519246 met_667 500 500 500 500 500 500 500 500 500 500 500 4050 500 500 500 500 500 4066 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.98370619 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.9893945 met667 13.05627706 0.042150917 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.630231354 -0.67249524 8.965784285 8.965784285 8.965784285 9.971758254 8.965784285 9.973654356 0 0 0 0 0 0 9.368553093 0.95700843 0.085404848 0 0 1 1 C29H22N2O7 4.709309037 black -1.418631617 1.754923129 1.823807585 0.821364447 0.637816252 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.043087711 0.102165118 0.022828251 30777 1 16 14882 49.942001 57.13802 120 " 8-Bromo-3,6,7-trihydroxy-2-(p-methoxyphenyl)flavone" C16H11BrO6 885 885 81.60% w9n11 640422 " (S)-(+)-2-[2-(4-Bromophenyl)ethyl]-1,3-propanediol Acetate Methanesulfonate" C14H19BrO5S 829 829 15.60% w9n11 640272 " 2,2-Diichloro-N-(2-phenylmethoxyiminopropyl)-N-(phenylmethyl)acetamide" C19H20Cl2N2O2 759 759 2.26% w9n11 640814 met_718 500 500 29786 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 14.86234677 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met718 9.108225108 0.16758243 -1.01630962 -0.769108844 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.93130511 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.358888451 0.957996704 0.197886007 0 0 0 0 C16H11BrO6 1.144087519 black -1.418631617 1.398135378 -1.266897303 -1.031289174 -1.021077498 0.380787052 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.024650514 -0.937350513 -0.944790729 -0.967098111 6741 1 42 9439 31.68 163.038116 -281 (E)-5-[p-Methoxy-3'-isopropylphenyl]-2-methylpent-2-en-1-ol C16H24O2 761 897 67.90% w9n11 319191 3-Methoxy-3-methylphthalate C10H10O3 685 723 8.55% w9n11 125510 " Ethyl (E)-9-[p-methoxy-3'-isopropylphenyl]-3-oxo-2,6-dimethylnon-6-enoate" C23H34O4 659 839 2.56% w9n11 634954 met_83 80507 33814 32390 1225 1738 1637 1390 500 816 1251 500 500 2120 1605 966 1830 500 1343 16.29682661 15.04533307 14.98326085 10.25856603 10.76321237 10.67683861 10.44086917 8.965784285 9.672425342 10.28886607 8.965784285 8.965784285 11.04984855 10.64835758 9.915879379 10.83762793 8.965784285 10.39124359 met83 11.11688312 0.084830498 -0.570251633 0.460739473 -0.702396307 -0.462662409 -0.794791999 -0.645772456 10.56620567 15.44180684 9.693026265 9.406811548 10.5380285 10.06488527 0 1 1 1 1 4 11.02891169 0.958046086 0.137896733 0 0 0 0 C16H24O2 5.146405177 black -1.418631617 -1.255579027 -1.266897303 0.5122813 0.73855997 1.943250064 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.348171373 0.131155306 0.136479804 0.160098328 47721 1 27 5871 19.709002 341.017609 -301 " Ethyl 4-(chloromethylene)-2,2-diphenyl-3-oxazoline-5-carboxylate" C19H16ClNO3 847 882 41.70% w9n11 567372 " Diethyl 3,4-dihydro-2-naphthyl-phosphonate" C20H23O3P 836 870 28.60% w9n11 570075 3-Cyano-2-(4'-fluorophenyl)-6-phenyl-4-(trifluoromethyl)pyridine C19H10F4N2 807 841 8.11% w9n11 569464 met_1066 14515 10248 14139 7473 6097 19256 15976 15665 15662 24199 15790 11766 21295 9782 9819 14022 15720 12674 13.82525695 13.32305476 13.78739247 12.86747181 12.57388383 14.23302043 13.96361862 13.93525715 13.93498083 14.56265981 13.94672355 13.52233632 14.37822711 13.25591375 13.26136039 13.77540452 13.9403136 13.6295843 met1066 13.28138528 0.03877889 0.16987969 -0.031377325 0.48801427 0.417468728 0.510352752 0.380739019 13.22479202 13.64523473 13.94461887 14.01057323 13.63183375 13.78176747 0 0 0 0 0 0 13.80280561 0.958123471 0.079765307 0 0 1 1 C19H16ClNO3 17.30263202 black -0.073325891 -0.089848806 0.069042721 0.056011675 -0.010664095 0.464291489 0.49516222 0.48687424 0.482006351 0.640756713 0.490666627 0.399634916 0.616885033 0.324926272 0.310594878 0.398246934 0.428120919 0.315849204 30827 1 49 14939 50.132999 57.138081 -151 3-Cyano-2-[2'-pyridyl]-6-(4'-methoxyphenyl)-4-(trifluoromethyl)pyridine C19H9F6N3 819 819 87.60% w9n11 665420 " 3,4-Diphenyl-6,7,8,9-tetrahydropyridazino[4',3':4,5]thieno[3,2-b]quinoline" C25H19N3S 731 731 7.65% w9n11 666028 6-(4-Chlorophenyl)-3-cyano-4-[N-(2-pyridyl)piperazino]-2H-pyran-2-one C21H17ClN4O2 689 689 1.71% w9n11 664107 met_720 500 500 29222 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 14.8347673 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met720 9.108225108 0.16758243 -1.01630962 -0.771656025 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.92211196 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.357049819 0.958184947 0.197886007 0 0 0 0 C19H9F6N3 1.139729961 black 0.475617765 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 14247 1 25 8198 27.515999 85.100388 -1187 " 1,3,2-Oxazaborolane, 2-butyl-" C6H14BNO 611 689 45.20% 31748-10-4 w9n11 32529 " 1,3,2-Oxazaborolane, 2-butyl-" C6H14BNO 611 688 45.20% 31748-10-4 mainlib 54812 2-Isopropylpiperazine C7H16N2 589 666 17.90% 84468-53-1 mainlib 54808 met_241 1059 500 500 500 500 500 500 500 500 500 500 500 7081 500 500 500 500 914 10.04848687 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.7897374 8.965784285 8.965784285 8.965784285 8.965784285 9.836050355 met241 14.49350649 0.024583879 -1.01630962 -1.213790162 -0.907767027 -0.549554335 -0.920334869 -0.869947037 8.965784285 9.326685148 8.965784285 8.965784285 10.24043532 9.255872975 0 0 0 0 0 0 9.350912403 0.958813846 0.061544861 0 0 1 1 C6H14BNO 3.092760252 black -0.088039654 -0.167335961 -1.266897303 -1.031289174 0.077402684 0.026158351 0.245440952 0.28708385 0.428016755 -0.952450498 0.034598119 0.188014818 0.238313866 0.220571497 0.224732409 -0.937350513 -0.944790729 -0.967098111 44659 1 39 11993 40.249001 186.050507 481 " 3,4,5-Trimethyl-1-phenylpyrazole" C12H14N2 966 987 40.00% 10252-57-0 w9n11 146892 " Dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one" C11H10N2O 952 973 25.10% w9n11 146276 6-Methoxy-1-azulenecarbaldehyde C12H10O2 942 962 17.70% w9n11 146815 met_979 11970 8307 7861 6194 5374 4694 6620 6538 5720 19325 6993 6253 6448 5958 5794 10686 8534 6928 13.54713553 13.02011184 12.94049713 12.59665567 12.39178061 12.19660213 12.6926155 12.67463366 12.48179943 14.23818079 12.77169579 12.6103328 12.65463603 12.54061241 12.50034397 13.3834343 13.0590064 12.75822321 met979 16.83116883 0.009924167 -0.060540611 -0.162276102 0.115850809 0.114601694 0.282999584 0.183479936 12.3950128 13.16924817 12.61634953 13.20673646 12.56519747 13.06688797 0 0 0 0 0 0 12.92488392 0.9590038 0.048467697 0 0 1 1 C12H14N2 4.622487574 black -0.08952696 -0.213286606 -0.180160079 -0.262264027 -0.068866244 -0.101015392 -0.056055189 -0.075912308 -0.202248473 0.49733855 -0.140789569 0.405045023 0.072615667 -0.17022886 -0.140026692 0.055689985 -0.209676057 -0.259198131 7213 1 28 7448 25 85.054832 -1008 6-Hexylhexan-6-olide C12H22O2 620 862 36.60% 16429-21-3 w9n11 177366 2-(Dimethylamino)-3-methyl-1-butene C7H15N 589 666 9.98% 7694-48-6 w9n11 19248 2-(Dimethylamino)-3-methyl-1-butene C7H15N 589 666 9.98% 7694-48-6 mainlib 10550 met_97 19537 11134 13841 500 2608 500 500 1653 1847 500 500 500 500 500 500 500 500 500 14.25392133 13.44268437 13.75666056 8.965784285 11.34872815 8.965784285 8.965784285 10.69087101 10.85096815 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met97 11.35930736 0.077886437 -0.793869487 0.016010206 -0.573245514 -0.909665007 -0.920334869 -0.949746451 9.760098908 13.81775542 10.16920781 8.965784285 8.965784285 8.965784285 0 0 1 1 1 3 10.17686322 0.959047862 0.1321266 0 0 0 0 C12H22O2 3.40219328 black 1.328151489 1.188212084 1.260693638 1.378547069 1.362288606 1.425549808 1.379004061 1.336341234 1.285696426 1.591619767 1.417260197 1.304226322 1.495394884 1.446301391 1.387991702 1.592424041 1.531294307 1.485320844 7641 1 30 9156 30.731001 67.053772 -431 Methoxycarbonylmethylthiobenzene C9H10O2S 602 752 69.20% w9n11 135089 " 9-Ethyl-1,7-dioxaspiro[5.5]undec-4-ene" C11H18O2 510 657 5.79% w9n11 136965 (2R)-2-(Tetrahydro-2H-pyranyloxymethyl)oxetane C10H16O2 504 827 4.55% w9n11 104741 met_110 4216 3167 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.04165915 11.62890115 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met110 9.108225108 0.16758243 -1.01630962 -0.792365025 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.87878153 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.348383734 0.959073198 0.197886007 0 0 0 0 C9H10O2S 2.181958603 black -0.796984294 -0.978135138 -0.844619592 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.690694971 -0.786297036 -0.902007961 -0.914764625 -0.683595018 -0.944790729 -0.967098111 25757 1 35 13188 44.259003 207.033691 -380 " 2-Acetamido-3-(3,4-methylenedioxyphenyl)propenoic acid" C12H11NO5 674 945 34.80% w9n11 320131 " n-Propyl o-Isocyano-m,p-dimethoxybenzoate" C13H15NO4 667 935 26.70% w9n11 320441 " n-Propyl 2-Isocyano-4,5-dimethoxybenzoate" C13H15NO4 667 935 26.70% w9n11 320442 met_510 500 500 26698 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 14.70444405 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met510 9.108225108 0.16758243 -1.01630962 -0.783692399 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.87867087 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.348361602 0.959075469 0.197886007 0 0 0 0 C12H11NO5 4.677775751 black 0.60260197 0.699402685 0.58653821 -0.12541353 -0.063770862 -0.996562187 -0.929047357 -0.012795917 -0.0119501 0.174738116 0.013293922 -0.039377555 -0.912222436 0.011829578 0.055353504 0.152766255 -0.944790729 0.128706721 46821 1 164 13106 43.983002 57.070297 -151 Pentatriacontane (CAS) C35H72 893 895 11.10% 630-07-9 w9n11 765466 Hexatriacontane (CAS) C36H74 889 894 9.36% 630-06-8 w9n11 772632 Heptacosane C27H56 883 890 7.36% 593-49-7 replib 6114 met_1022 6.18E+06 4.06E+06 3.45E+06 350843 359301 263610 184208 1.12E+06 619401 490293 187105 303876 230878 175168 143089 451331 430635 384238 22.55917541 21.9530483 21.71816493 18.42046605 18.45483343 18.00804557 17.49097619 20.0950673 19.24051419 18.90328464 17.51348859 18.21312321 17.81677118 17.41837972 17.12655324 18.78382635 18.71610605 18.55164068 met1022 12.53679654 0.051010606 1.583671031 2.276676935 1.88587854 1.505621781 1.703683096 1.735024334 18.29444835 22.07679621 18.94218589 18.20996548 17.45390138 18.68385769 0 0 1 1 0 2 19.07334133 0.959163265 0.097868137 0 0 1 1 C35H72 1.297553473 black 2.344588831 2.21899209 2.266449885 1.60348961 1.636238995 1.511284488 1.500336882 2.205475577 1.95182316 1.87635946 1.482322331 1.752367498 1.588332417 1.515350018 1.413182909 1.789050175 1.74618353 1.669839297 28304 0.870599 168 13106 43.983002 57.070297 -509 Pentatriacontane (CAS) C35H72 793 832 12.30% 630-07-9 w9n11 765466 Hexatriacontane (CAS) C36H74 787 837 9.64% 630-06-8 w9n11 772632 Tetratetracontane C44H90 783 818 8.14% 7098-22-8 replib 6126 met_593 6.18E+06 4.06E+06 3.45E+06 350843 359301 263610 184208 1.12E+06 619401 490293 187105 303876 230878 175168 143089 451331 430635 384238 22.55917541 21.9530483 21.71816493 18.42046605 18.45483343 18.00804557 17.49097619 20.0950673 19.24051419 18.90328464 17.51348859 18.21312321 17.81677118 17.41837972 17.12655324 18.78382635 18.71610605 18.55164068 met593 12.53679654 0.051010606 1.583671031 2.276676935 1.88587854 1.505621781 1.703683096 1.735024334 18.29444835 22.07679621 18.94218589 18.20996548 17.45390138 18.68385769 0 0 1 1 0 2 19.07334133 0.959163265 0.097868137 0 0 1 1 C35H72 1.297553473 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.534085086 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30894 1 14 5317 17.85 105.033661 -155 " 1-Benzoyl-2-(p-methylphenyl)-3,3-dicyanocyclopropane" C19H14N2O 933 994 4.78% w9n11 428033 " 1-Benzoyl-2-(p-fluorophenyl)-3,3-dicyanocyclopropane" C18H11FN2O 931 991 4.41% w9n11 438262 " 1-Benzoyl-2-(p-chlorophenyl)-3,3-dicyanocyclopropane" C18H11ClN2O 930 990 4.24% w9n11 481302 met_724 14101 18349 18075 24200 20845 19695 33885 38488 43422 11485 44768 51269 26484 36924 45320 52993 55053 62500 13.78350986 14.16341382 14.14170803 14.56271943 14.34741375 14.2655418 15.04835915 15.23212108 15.40613856 13.48746324 15.45018025 15.64579914 14.69283342 15.17227123 15.46786024 15.69351418 15.74853356 15.93156857 met724 13.78354978 0.032149737 0.495913663 0.072436374 0.84751535 0.839591628 0.751786489 0.935718077 14.39189166 14.0295439 15.22887293 14.86114754 15.11098829 15.79120544 1 0 0 0 0 1 15.00435162 0.959181178 0.071708468 0 0 1 1 C19H14N2O 5.884238711 black -1.418631617 -1.255579027 -0.349850878 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 46998 1 74 5650 18.967999 266.999451 -143 " 2-(2-Pyridyl)-3-(trimethylsilyl)-5,6,7,8-tetrahydroquinoline" C17H22N2Si 882 895 38.20% w9n11 415918 2-[2'-(p-Chlorophenyl)-1'-methylethenyl]-benzimidazole C16H13ClN2 870 909 25.40% w9n11 375968 4H-3-(p-methylanilino)1-benzothiopyran-4-one 1-oxide C16H13NO2S 864 864 20.00% 116884-81-2 w9n11 418088 met_1029 653321 273805 457671 173583 117153 421558 341961 373433 408748 162323 433386 320092 495651 241028 248640 283095 389692 357136 19.31743249 18.06278927 18.80395135 17.40526614 16.83803437 18.68537161 18.38347227 18.5104899 18.64085215 17.30850791 18.72529302 18.28812709 18.91896512 17.87884123 17.92369888 18.11092674 18.57197479 18.44611404 met1029 11.74025974 0.068020556 1.401062784 1.361447185 1.767912702 1.729111916 1.67187452 1.649802029 17.64289071 18.7280577 18.51160477 18.10730934 18.24050174 18.37633852 0 0 0 0 0 0 18.39276242 0.959230066 0.120088408 0 0 0 0 C17H22N2Si 14.0763109 black 1.447138509 1.17820462 1.458998427 1.320579274 1.183470048 1.69913903 1.754667334 1.763374802 1.78569597 1.422390138 1.819236249 1.773997173 1.899721014 1.647037417 1.640577317 1.602190724 1.706404995 1.640810369 41495 1 12 1250 4.205 94.944847 -270 " Ethene, trichloro- (CAS)" C2HCl3 732 772 69.50% 79-01-6 w9n11 35744 " Ethene, trichloro- (CAS)" C2HCl3 731 850 69.50% 79-01-6 w9n11 35747 Trichloroethylene C2HCl3 729 769 69.50% 79-01-6 w9n11 35746 met_919 2267 1592 1787 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.14656868 10.63662462 10.80332392 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met919 17.76623377 0.00684373 -1.01630962 -0.79374351 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.86217241 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.345061909 0.959414113 0.048467697 0 0 1 1 C2HCl3 22.57903615 black 0.964299643 1.053578505 1.201695209 1.466671818 1.03493978 1.170991882 1.065273001 1.010895955 1.067792021 0.898095747 1.004395489 1.085387259 0.990470931 1.024106046 1.183383519 1.182407297 1.191941788 1.22417019 47573 1 64 6051 20.313 341.017853 -219 " Ethyl 4-(chloromethylene)-2,2-diphenyl-3-oxazoline-5-carboxylate" C19H16ClNO3 859 859 48.00% w9n11 567372 7-[(4'-Formphenyl)ethynyl]-10-methyl-10H-phenothiazine C22H15NOS 826 826 12.60% w9n11 568049 3-Cyano-2-(4'-fluorophenyl)-6-phenyl-4-(trifluoromethyl)pyridine C19H10F4N2 824 829 11.60% w9n11 569464 met_1055 85589 41354 66833 33348 21168 114033 73327 74294 84613 69500 79415 61661 118928 39297 43586 70487 81288 67913 16.38513777 15.33573926 16.02827301 15.02531262 14.36959735 16.79909186 16.1620569 16.18095808 16.36859172 16.08472536 16.27712391 15.91207067 16.85972889 15.26213156 15.41157719 16.10506958 16.31075477 16.05140014 met1055 11.22077922 0.081787996 0.775179823 0.591302071 1.130423984 1.046867882 1.100465447 1.036523572 15.39800061 15.91638335 16.23720223 16.09130664 15.84447921 16.1557415 0 0 0 0 0 0 16.04902259 0.959435413 0.136607377 0 0 0 0 C19H16ClNO3 16.78815798 black 0.635356421 0.448618375 0.689931417 0.6573469 0.492208118 1.17598445 1.121640939 1.113430016 1.156200997 1.074028061 1.138580013 1.088788268 1.317951637 0.898684553 0.923967457 1.045178409 1.082334835 0.982057473 17998 1 6 15951 53.528999 105.044609 -816 Methyl p-(1-methyl-2-hydroxyethyl)benzyl sulfone C11H16O3S 740 945 24.80% w9n11 260018 Dimethyl-O-(1-methylethyl) ester of carbamothioic acid C6H13NOS 735 735 20.00% 24060-02-4 w9n11 61380 2-[(2'-Methylphenyl)methoxy]methylbenzoic acid C16H16O3 724 924 13.70% w9n11 342017 met_311 500 500 500 500 500 2236 2453 3780 500 1566 2363 1685 1548 1789 3062 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.12670447 11.26033152 11.88417052 8.965784285 10.6128685 11.20640391 10.71853288 10.59618976 10.80493767 11.58025857 8.965784285 8.965784285 8.965784285 met311 15.15151515 0.019110443 -0.8165345 -1.313702649 -0.418399368 -0.332197028 -0.387911517 -0.949746451 9.686091014 8.965784285 10.70342877 10.8459351 10.99379533 8.965784285 1 0 0 0 1 2 10.09494555 0.959499084 0.052529598 0 0 1 1 C11H16O3S 1.962386948 black 0.825600456 0.737156823 0.706841943 0.233381902 0.102753737 -0.055559739 0.061157451 -0.039729138 -0.894633495 0.037800333 -0.89416719 0.015898153 -0.912222436 -0.01786105 -0.042940083 0.050755187 -0.007188165 0.05035327 47642 1 17 7615 25.559999 326.965851 -157 n-Hexadecyloxy(triethyl)silane C22H48OSi 864 919 30.40% w9n11 600476 " 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose" C15H20O6S 862 917 28.10% w9n11 536266 2-[(E)-(Methylthio)(1'-oxoacenaphthen-2'-yl)methylamino]-acetate C18H17NO3S 822 873 6.51% w9n11 534703 met_1063 18464 9833 15354 6594 4926 19845 13990 13592 13423 15745 13891 11131 19365 6661 7421 12908 12978 11714 14.17242751 13.26341593 13.90632693 12.68693817 12.26620091 14.27648794 13.77210834 13.73047014 13.71241953 13.94260614 13.76186284 13.44229559 14.24116388 12.70152307 12.85739789 13.65597786 13.66378045 13.51594618 met1063 10.80519481 0.094586964 0.128406972 0.006325799 0.430225255 0.313299536 0.426691766 0.333824312 13.07654234 13.78072346 13.73833267 13.71558819 13.26669495 13.6119015 0 0 0 0 0 0 13.62264815 0.95991192 0.144411647 0 0 0 0 C22H48OSi 12.7920917 black 0.022785471 -0.105804389 0.101996314 0.005701553 -0.096827722 0.476347086 0.440588429 0.429738189 0.420349147 0.464252165 0.439270424 0.37655271 0.578162332 0.166376066 0.195360211 0.365082998 0.35180102 0.284588918 17033 0.978235 177 12529 42.047997 57.070202 -2259 " 4-(4-Tolyl)-7-methyl-1,2,3,4-tetrahydronaphth-1-one" C18H18O 531 608 9.15% w9n11 325559 " Sulfurous acid, 2-propyl tetradecyl ester" C17H36O3S 523 819 6.82% mainlib 7800 " Sulfurous acid, 2-propyl tetradecyl ester" C17H36O3S 523 819 6.82% w9n11 517559 met_290 700756 507577 485314 72893 60232 38487 83316 241791 91018 112550 31041 224928 500 37846 34946 71552 109500 94970 19.41855267 18.95326717 18.88855895 16.15349266 15.87824254 15.2320836 16.34630596 17.88340102 16.47386426 16.78020653 14.92188741 17.77910374 8.965784285 15.20785321 15.09283971 16.12670447 16.74057134 16.53518423 met290 12.84848485 0.045506119 0.875936831 1.458004666 1.31597541 0.267994399 1.220332204 1.122428418 15.75460627 19.08679293 16.90119041 16.49373256 13.08882573 16.46748668 0 0 0 1 0 1 16.40760566 0.960201421 0.089688424 0 0 1 1 C18H18O 1.357263272 black 0.875483517 0.932594753 0.946388952 1.01769291 0.993170594 1.029516486 0.936212356 0.924179193 0.906375996 1.060512766 0.948962464 0.971648849 0.970784459 0.951818955 0.945399717 1.106033736 1.123270678 1.089319944 25763 1 152 12529 42.047997 57.070202 -625 Tricosane (CAS) C23H48 768 899 19.00% 638-67-5 w9n11 528814 Pentatriacontane (CAS) C35H72 754 890 11.90% 630-07-9 w9n11 765470 Tetracosane (CAS) C24H50 744 918 8.40% 646-31-1 w9n11 561870 met_511 700756 507577 485314 72893 60232 38487 83316 241791 91018 112550 31041 224928 500 37846 34946 71552 109500 94970 19.41855267 18.95326717 18.88855895 16.15349266 15.87824254 15.2320836 16.34630596 17.88340102 16.47386426 16.78020653 14.92188741 17.77910374 8.965784285 15.20785321 15.09283971 16.12670447 16.74057134 16.53518423 met511 12.84848485 0.045506119 0.875936831 1.458004666 1.31597541 0.267994399 1.220332204 1.122428418 15.75460627 19.08679293 16.90119041 16.49373256 13.08882573 16.46748668 0 0 0 1 0 1 16.40760566 0.960201421 0.089688424 0 0 1 1 C23H48 1.357263272 black -1.418631617 -1.255579027 -1.266897303 -0.905309282 -1.021077498 -0.653666765 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10733 1 23 9350 31.382002 95.078186 -448 Ethyl trifluoroacetate C4H5F3O2 580 610 73.00% w9n11 52617 " 1,7-Dihydroxy-3,7-dimethyl-oct-2-ene" C10H20O2 478 689 5.24% w9n11 114145 " 4,5,6,6a-tetrahydro-6a-methoxy-6-methyl-3-phenyl-3aH-pyrrolo[3.2-d]isoxazol" C13H16N2O2 467 651 3.59% 104739-48-2 w9n11 271752 met_172 3926 500 1827 500 500 500 823 500 500 500 500 500 500 500 500 500 500 500 11.93884446 8.965784285 10.83526092 8.965784285 8.965784285 8.965784285 9.68474862 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met172 10.3030303 0.112457223 -1.01630962 -0.866685924 -0.839473721 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.57996322 9.205439063 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.336551027 0.960288682 0.161248187 0 0 0 0 C4H5F3O2 3.029704287 black -0.235419399 -0.249980528 -0.211409376 -1.031289174 -0.230313783 -0.217378701 -0.321618227 -0.265887191 -0.356879702 -0.040003108 -0.180591896 -0.313382931 -0.125434244 -0.119799827 -0.255549227 0.066101613 -0.067019433 -0.036192498 14482 1 45 13266 44.52 207.033417 -1374 1-[?-[N-Methylureido]-(3'-nitrobenzyl)]-naphthalen-2-ol C19H17N3O4 434 704 27.20% w9n11 589039 " 1-(2'-Bromo-4',5'-dimethoxybenzyl)-6,7-dimethoxyisochroman-3-one" C20H21BrO6 431 508 24.00% w9n11 720783 threo-2-diphenylphosphinoyl-3-methyl-1-pyrrolidin-1-ylhexan-3-ol C23H32NO2P 426 917 19.40% 114893-56-0 w9n11 653182 met_245 500 500 23492 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 14.51988192 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met245 11.23809524 0.081290713 -1.01630962 -0.80073816 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.81715016 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.336057461 0.96033945 0.136196497 0 0 0 0 C19H17N3O4 4.650346294 black 0.350582592 0.355174459 0.19234833 0.453561622 0.351268206 0.211914976 -0.268036636 0.10532777 -0.894633495 0.566779781 0.274042559 0.233111973 0.272054764 0.183662341 0.281733956 0.562454388 0.418559431 0.549413654 43897 1 43 10690 35.877003 166.081055 -702 (E)-3-Chloro-3-(o-hydroxyphenyl)prop-2-en-1-ol C9H9ClO2 587 757 73.10% w9n11 140039 9H-Fluorene (CAS) C13H10 516 784 10.40% 86-73-7 w9n11 100933 Fluorene C13H10 495 633 10.40% 86-73-7 replib 25604 met_962 5504 5891 5706 500 1421 1506 1216 1245 1082 1240 500 500 1532 500 500 1554 1206 1512 12.42626475 12.52429684 12.47826403 8.965784285 10.47269084 10.55650605 10.24792751 10.28193003 10.07948478 10.27612441 8.965784285 8.965784285 10.58120058 8.965784285 8.965784285 10.60177079 10.23601419 10.56224242 met962 14.11255411 0.028403833 -0.728583957 -0.352617881 -0.5607311 -0.75753745 -0.796001014 -0.535068421 9.99832706 12.47627521 10.20311411 9.402564325 9.504256384 10.4666758 0 0 1 1 0 2 10.41057717 0.96040084 0.066500551 0 0 1 1 C9H9ClO2 4.629178613 black 1.269584591 1.156878682 1.221952933 1.280788497 1.297162397 1.346220343 1.323672809 1.286074284 1.237385246 1.503121452 1.355479182 1.290905619 1.420441368 1.372713007 1.321772736 1.502098484 1.457701282 1.393333409 19987 1 54 9177 30.801001 95.080238 -546 " 4a,10b-dihydro-3,3,6,10b-tetramethylnaphtho[2,1-e](1,2-(18)-O2)[1,2,4]trioxine" C15H18O3 536 720 68.40% 122052-90-8 w9n11 312931 7-(Ethoxycarbonyl)-8-nitroabicyclo[4.1.0]octane C9H14N2O4 440 800 5.45% w9n11 219142 " 3,12,15,17-Tetraoxa-trispiro[5.0.1.5.2.1]heptadecane" C13H20O4 439 545 5.24% w9n11 295173 met_344 4694 3239 2488 500 500 860 652 500 500 500 500 981 500 500 500 500 500 500 12.19660213 11.66133275 11.28077077 8.965784285 8.965784285 9.74819285 9.348728154 8.965784285 8.965784285 8.965784285 8.965784285 9.938109326 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met344 11.75757576 0.067600721 -0.943976654 -0.56136741 -0.871391783 -0.909665007 -0.826868265 -0.949746451 9.22658714 11.71290188 9.093432241 9.289892632 8.965784285 8.965784285 0 1 0 1 1 3 9.605559065 0.960546604 0.120088408 0 0 0 0 C15H18O3 3.086920389 black 0.294610013 0.249153208 0.330476906 0.537663892 0.979663588 0.388771366 0.41419259 0.55480726 -0.894633495 0.658541774 0.596703303 0.434093429 -0.912222436 0.691349267 0.637572034 0.561657121 0.473574689 0.529450332 9763 1 38 9490 31.851002 67.053894 -573 " 5,6-Dimethoxy-N-benzoylindan-1-methyleneamine" C19H21NO3 720 720 44.50% w9n11 494804 " 1,1,1-Trifluoro-3-(4-pyridyl)-2-propanone" C7H5F3N2O 714 937 35.00% w9n11 153740 1-(1-trifluoromethyl-1-hydroxy-ethyl)benzene C9H9F3O 671 881 7.71% 426-54-0 w9n11 154279 met_151 3915 2878 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.93479659 11.49085088 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met151 9.108225108 0.16758243 -1.01630962 -0.814537547 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.79714392 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.332056211 0.960751209 0.197886007 0 0 0 0 C19H21NO3 2.105236564 black 1.420342423 1.605925036 1.459102349 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 1.266436236 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.876362725 0.947611173 27359 0.964339 60 14568 48.889 81.070053 -1374 " (-)-spiro[1-Formyl-5-hydroxy-3,5,8-trimethylbicyclo[4.3.0]non-2-en-7-one-4,1'-cyclopropane]" C15H20O3 459 463 28.60% w9n11 318410 " 3-[(2',3',3'-Trimethyl)carbazoylthio]-thiazolidin-2-thione" C7H13N3OS2 448 614 19.70% w9n11 232865 " 3-Fluoro-5,7-dimethoxy-4-quinolinecarboxylic acid" C12H10FNO2 414 588 5.03% w9n11 233505 met_566 21869 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 14.41659963 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met566 9.108225108 0.16758243 -1.01630962 -0.810697927 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.78272273 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.329171974 0.961048238 0.197886007 0 0 0 0 C15H20O3 1.658247315 black -1.418631617 -0.304661386 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.352663595 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.102843165 21713 0.907397 91 14514 48.707001 155.175735 -308 2-[?-(Acetoxyimino)benzyl]-4-phenyl-1-(p-tolyl)imidazole C25H21N3O2 562 562 91.60% 79750-82-6 w9n11 668809 S-Phenyl-S-(2-methyl)hexyl-N-(toluene-p-sulfonyl)sulfoximine C20H27NO3S2 414 608 2.63% w9n11 665535 " 4-(4'-Methoxyphenyl)-3-(chlorosulfonyl)-7-phenyl-4,5-dihydro-1,3-oxazepin-2-one" C18H16ClNO5S 413 838 2.53% w9n11 665361 met_408 500 21343 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 14.38147536 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met408 9.108225108 0.16758243 -1.01630962 -0.830737087 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.77101464 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.326830356 0.961289521 0.197886007 0 0 0 0 C25H21N3O2 3.185902064 black 0.183861424 0.378687276 0.38732799 -0.003986683 -1.021077498 -0.176501684 0.040610537 -0.042878651 0.003722123 0.009513858 0.036178841 -0.91438692 -0.248646645 -0.069128755 -0.914764625 0.02923801 -0.13861375 0.122690044 47840 1 113 11003 36.927998 105.033836 -278 " 2-[4'-(2""-Chlorophenyl)-2'-thiazolylamino]-4-oxo-5H-3,1-benzoxazine" C17H10ClN3O2S 834 870 37.50% w9n11 597134 " 3-[4'-(2""-Chlorophenyl)-2'-thiazolyl]-2,4-dioxo-1.2.3.4-tetrahydroquinazoline" C17H10ClN3O2S 834 870 37.50% w9n11 597136 " Methyl 5,7-bis(O-benzyl)-2,3-dideoxy-D--hept-2-enonate" C22H28O6 801 842 9.82% w9n11 658038 met_1079 1.07E+06 445490 449757 72530 53605 53650 63478 50651 45072 68054 58902 52988 62351 51029 57545 62573 64488 61811 20.02917937 18.76503352 18.77878621 16.14629023 15.71007995 15.71129055 15.95396905 15.62830313 15.45994385 16.05439234 15.846029 15.69337805 15.92812508 15.63902975 15.81240296 15.93325265 15.97674311 15.91557599 met1079 16.22510823 0.012595388 0.903872601 1.487428838 0.97535171 1.033179559 1.036613045 0.97743724 15.85588691 19.1909997 15.68073868 15.8645998 15.79318593 15.94185725 0 1 0 1 0 2 16.49427627 0.96129631 0.048467697 0 0 1 1 C17H10ClN3O2S 2.844287307 black 1.644179879 1.366080804 1.452025831 0.969734783 0.867597316 0.874285703 1.062343115 0.959238001 0.904474013 1.065393461 1.018724143 1.025721532 1.05475766 1.006473676 1.03830734 0.997466066 0.99015154 0.944694113 16531 0.909778 102 11003 36.927998 105.033836 -301 " [1,1'-Biphenyl]-4,4'-diamine (CAS)" C12H12N2 841 903 37.40% 92-87-5 w9n11 142037 " Methanone, diphenyl- (CAS)" C13H10O 840 901 36.00% 119-61-9 w9n11 137584 " Methanone, diphenyl- (CAS)" C13H10O 834 893 36.00% 119-61-9 w9n11 137579 met_279 1.07E+06 445490 449757 72530 53605 53650 63478 50651 45072 68054 58902 52988 62351 51029 57545 62573 64488 61811 20.02917937 18.76503352 18.77878621 16.14629023 15.71007995 15.71129055 15.95396905 15.62830313 15.45994385 16.05439234 15.846029 15.69337805 15.92812508 15.63902975 15.81240296 15.93325265 15.97674311 15.91557599 met279 16.22510823 0.012595388 0.903872601 1.487428838 0.97535171 1.033179559 1.036613045 0.97743724 15.85588691 19.1909997 15.68073868 15.8645998 15.79318593 15.94185725 0 1 0 1 0 2 16.49427627 0.96129631 0.048467697 0 0 1 1 C12H12N2 2.844287307 black 0.229455955 0.156018279 0.120762253 0.148544759 0.168258296 0.186569994 0.433683699 0.356078436 0.311153379 0.356927332 0.352900968 0.30614238 0.384700979 0.386304888 0.387517018 0.261534224 0.223162066 0.216330289 4407 1 163 11731 39.369999 69.069809 -1323 " 1,3-Dioxolane, 4-heptyl-5-methyl-2,2-bis(trifluoromethyl)-, cis-" C13H20F6O2 479 589 22.00% 38363-95-0 w9n11 521593 " 1,3-Dioxolane, 4-heptyl-5-methyl-2,2-bis(trifluoromethyl)-, cis- (CAS)" C13H20F6O2 479 589 22.00% 38363-95-0 w9n11 521594 " 1,3-Dioxolane, 4-heptyl-5-methyl-2,2-bis(trifluoromethyl)-, cis-" C13H20F6O2 478 588 22.00% 38363-95-0 mainlib 52689 met_61 44637 23073 21682 500 8153 500 500 500 500 12738 500 500 500 500 500 9110 500 500 15.44595245 14.49391798 14.40421022 8.965784285 12.9931153 8.965784285 8.965784285 8.965784285 8.965784285 13.63685116 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.15323534 8.965784285 8.965784285 met61 8.121212121 0.229356856 -0.640371245 0.279565784 -0.907767027 -0.909665007 -0.477112731 -0.562137959 10.30822796 14.78136022 8.965784285 10.52280658 8.965784285 10.3616013 0 1 0 1 0 2 10.71946733 0.961636212 0.259522789 0 0 0 0 C13H20F6O2 1.754376702 black 0.139777982 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.360351878 -0.899620229 -0.894633495 -0.952450498 -0.32840522 -0.26507819 -0.491110936 -0.374876898 -0.914764625 -0.937350513 -0.40391719 -0.967098111 47641 1 10 7520 25.242001 326.965942 -367 n-Hexadecyloxy(triethyl)silane C22H48OSi 830 880 24.70% w9n11 600476 " 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose" C15H20O6S 818 869 16.50% w9n11 536266 " 2,3-Dihydro-5-[4E)-3-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexenyl)-4-hexen-1-ynyl]-5-methyl-1,4-dioxepin isomer" C22H32O3 805 850 10.60% w9n11 575331 met_1062 25354 8753 12608 5669 4175 20457 10167 11500 11445 11067 12533 10123 16998 6548 6416 11337 12350 10364 14.62992575 13.09556186 13.62205182 12.46887855 12.02756048 14.32030697 13.31160642 13.48934624 13.48242984 13.43397657 13.61344417 13.30534928 14.05307739 12.67683861 12.64745843 13.4687513 13.59222342 13.3392933 met1062 9.593073593 0.142867886 0.089925801 0.007319945 0.34281981 0.273271318 0.351510577 0.293712589 12.93891534 13.78251314 13.42779417 13.45092334 13.12579147 13.46675601 0 0 0 0 0 0 13.45075563 0.961947098 0.191432371 0 0 0 0 C22H48OSi 12.9532497 black 0.149440162 -0.150711531 0.023231204 -0.055066104 -0.163656668 0.488500175 0.309361341 0.362464062 0.356634026 0.319465617 0.39800608 0.337060034 0.525024687 0.159316557 0.13547271 0.31309151 0.33205212 0.235994138 881 1 9 3901 13.099 120.093094 -349 Bongardol C36H48O4 756 985 36.00% w9n11 786802 " (R)-(+)-3-Ethyl-1,2-thiazolidine 1,1-Dioxide" C5H11NO2S 749 842 27.60% w9n11 64170 " L-Phenylalanine 1,1-dimethylethyl ester nitrate" C13H20N2O5 747 839 25.40% w9n11 419898 met_18 11519 8848 11279 5290 7786 6549 10592 10093 9537 4284 8359 10106 4091 11111 11484 11850 11055 8962 13.49172786 13.11113567 13.46135154 12.36905201 12.92666663 12.67705892 13.37068741 13.30106744 13.2193198 12.06474276 13.02911465 13.30292446 11.99823782 13.43970105 13.48733762 13.53259944 13.4324114 13.12960501 met18 14.04329004 0.029156311 0.012664626 -0.111166759 0.306624876 0.232347457 0.167202345 0.265693112 12.65759252 13.35473836 13.29702488 12.79892729 12.97509216 13.36487195 0 0 0 0 0 0 13.15813093 0.961959764 0.067388999 0 0 1 1 C36H48O4 9.168111612 black -0.451443594 -0.486728226 -0.496546955 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 11868 1 32 10294 34.549 105.046623 -253 17-Acetoxy-16?-ent-kauran-19-ioc acid C22H34O4 714 819 80.00% w9n11 612186 (1R)-Dimethyl-1-[(2'R)-2'-methoxy-2'-phenylacetyloxy]-1-phenylmethyl phosphonate C18H21O6P 645 803 11.90% w9n11 614970 2-Methyl-2-( 2'-propynyloxy)-4-pentynal C9H10O2 626 637 5.77% w9n11 66402 met_199 500 500 4626 500 500 500 500 500 500 500 500 500 500 500 500 500 500 2156 8.965784285 8.965784285 12.17554955 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.07414146 met199 6.510822511 0.368459725 -1.01630962 -1.017255646 -0.907767027 -0.909665007 -0.920334869 -0.756419752 8.965784285 10.03570604 8.965784285 8.965784285 8.965784285 9.668570011 0 0 0 0 0 0 9.320325781 0.961960397 0.399011331 0 0 0 0 C22H34O4 3.040511245 black 1.745796772 1.718452118 1.805879351 2.396186562 2.418358293 2.416174506 2.579050641 2.536650919 2.515833351 2.553503575 2.528511139 2.637391429 2.565735773 2.618704496 2.598587777 2.484361577 2.454358279 2.420941743 46368 1 10 2393 8.04 225.059372 -117 " (2-2H1)biphenyl-3,4-dicarboxylic anyhdride" C14H7DO3 895 955 39.80% w9n11 250236 bis[(Trimethylsilyl)oxy]-fluoro(methyl)silane C7H21FO2Si3 857 890 9.53% w9n11 293572 " (2R,5S,3'S)-2,5-Dihydro-3,6-dimethoxy-2-isopropylpyrazine-5-spiro(3-hydroxycyclohexane)" C14H24N2O3 856 915 9.16% w9n11 375187 met_1008 9430 6071 8544 5681 4224 8656 7652 7960 7207 27054 7526 7362 8706 5177 5089 11228 10053 7882 13.20304206 12.56771846 13.06069593 12.47192919 12.04439412 13.07948478 12.90162116 12.95855272 12.81518313 14.7235543 12.87766757 12.84588203 13.0877943 12.3379006 12.31316648 13.45481335 13.29533847 12.94434603 met1008 13.02164502 0.042693507 -0.022932346 -0.223271926 0.192894907 0.118270577 0.36151869 0.228895324 12.53193603 12.94381882 12.89178567 13.48236797 12.57962046 13.23149928 0 0 0 0 0 0 13.02581844 0.962084347 0.085703262 0 0 1 1 C14H7DO3 27.9924592 black -0.245581055 -0.291929067 -0.132305656 -0.05421597 -0.158942571 0.144361503 0.192529749 0.214371435 0.171783537 0.686556955 0.193440584 0.20455853 0.252315742 0.062383669 0.040112319 0.309221038 0.250115362 0.127349571 21280 1 69 15202 51.015999 201.052078 -133 " 2-Bromo-1-methyl-[1]benzopyrano[4,3-b]pyrrol-4(1H)-one" C12H8BrNO2 833 839 34.50% w9n11 400175 " 2-Bromo-3-methyl-[1]benzopyrano[4,3-b]pyrrol-4(1H)-one" C12H8BrNO2 833 839 34.50% w9n11 400176 " 8-methoxy-9-hydroxy-4[(tert-butyloxy)carbonyl]-3a,4,5,6-terthydro-1H-benzo[de][1,6]naphthyridin-2(3H)-one" C17H22N2O5 818 821 20.90% 105400-94-0 w9n11 551391 met_392 25633 500 500 500 530 500 500 500 500 500 500 500 500 500 500 500 500 511 14.64571472 8.965784285 8.965784285 8.965784285 9.049848549 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.997179481 met392 9.108225108 0.16758243 -1.008462491 -0.78955504 -0.907767027 -0.909665007 -0.920334869 -0.946867655 8.993805706 10.85909443 8.965784285 8.965784285 8.965784285 8.97624935 0 1 1 1 1 4 9.346539327 0.962260511 0.197886007 0 0 0 0 C12H8BrNO2 3.940961305 black -1.418631617 -1.255579027 -1.266897303 -0.575381441 -0.562156095 0.228024022 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 18246 1 14 13317 44.690998 105.06752 -481 (E)-N-(4-hydroxy-3-methoxybenzyl)-8-methylnon-6-enamide C18H27NO3 698 838 73.00% 404-86-4 w9n11 478976 " (1R,2R,3S,4S)-2-{(1R)-1-Methylprop-2-en-1-yl}-3,4-di(4-methoxybenzyl)oxycyclohexan-1-ol" C26H34O5 654 785 15.80% w9n11 710327 " 2-Methyl-5,12-dihydroxy-6,11-dioxo-1-azanaphthacene" C18H11NO4 627 627 4.65% w9n11 478869 met_314 500 500 500 500 500 500 500 500 500 500 500 3420 500 2773 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.73978061 8.965784285 11.4372319 8.965784285 8.965784285 8.965784285 8.965784285 met314 15.44588745 0.017058262 -1.01630962 -1.313702649 -0.907767027 -0.674061886 -0.653679168 -0.949746451 8.965784285 8.965784285 8.965784285 9.890449726 9.789600157 8.965784285 0 0 0 0 0 0 9.315480547 0.962460738 0.049841391 0 0 1 1 C18H27NO3 2.350977259 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.343020847 -0.44834671 -0.937350513 -0.944790729 -0.967098111 45268 1 127 12641 42.422997 202.07814 106 " Naphthalene, 1-phenyl- (CAS)" C16H12 844 917 91.10% 605-02-7 w9n11 194261 Pyrene (CAS) C16H10 737 957 6.04% 129-00-0 w9n11 188157 Pyrene (CAS) C16H10 703 947 6.04% 129-00-0 w9n11 188156 met_990 187924 154228 158103 11430 12066 9165 9001 9334 7992 15623 8324 5398 7500 9213 7468 9197 7810 8456 17.5197898 17.23470518 17.27050522 13.48053778 13.55865987 13.16191917 13.13586958 13.18827975 12.96434087 13.93138389 13.02306125 12.39820926 12.87267488 13.1694553 12.86650621 13.16694763 12.93110683 13.04575966 met990 11.01298701 0.087975881 0.219731634 0.980086133 0.250284549 0.22989977 0.256793288 0.178040514 13.40037227 17.34166673 13.0961634 13.11755147 12.96954546 13.04793804 0 1 1 1 1 4 13.91457302 0.963045884 0.137896733 0 0 0 0 C16H12 4.76341028 black 0.174296113 -0.067567503 0.030737698 -0.297224695 -0.015195376 -0.124569443 -0.136635667 -0.121453954 -0.185362117 0.52140539 -0.055897592 0.482379824 0.138634132 -0.233038002 -0.141407083 0.021776535 -0.238333521 -0.309004453 26206 1 59 14444 48.473 81.070084 -105 " tricarbonyl(6-9-?-1-oxo-4-methyl-7-deuterio-2-oxaspiro[4.5]deca-6,8-diene)iron" C12H11DFeO4 771 781 82.40% w9n11 396967 2-Phenyl-N-(2-methylpropyl)-4-quinazolinamine C18H19N3 721 729 16.80% 77651-74-2 w9n11 401578 " Dimethyl furan[3,4-d]cyclopenta[b]pyridine-2,2-dicarboxylate" C14H15NO5 542 846 0.30% w9n11 400632 met_540 17514 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 14.096221 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met540 9.108225108 0.16758243 -1.01630962 -0.840262672 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.67592986 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.307813399 0.963253548 0.197886007 0 0 0 0 C12H11DFeO4 1.672479195 black 1.189819959 1.160341659 1.115174683 1.165933657 1.132028869 0.921306199 0.858719138 0.78558264 0.694050007 1.052521187 0.88328695 0.707680985 0.928092599 0.966882131 0.975332096 1.104678938 1.041149331 1.123079102 41715 1 26 8413 28.238001 105.033714 -110 " 4,4,4-trichloro-3-hydroxy-2-methyl-1-phenylbutan-1-one" C11H11Cl3O2 861 969 61.60% 103659-44-5 w9n11 407855 " 2,3-Dibromo-1-phenyl-1-butanone" C10H8Br2O 784 967 7.51% w9n11 469220 (R)-(+)-O-(1-Phenylethyl)hydroxylamine C8H11NO 757 989 2.21% w9n11 45997 met_926 68628 43249 38753 13496 10520 10538 10034 10118 9662 28305 11721 11485 11511 11588 11456 13195 12978 13588 16.06650969 15.40037915 15.24202038 13.72024426 13.36084708 13.36331346 13.29260922 13.30463652 13.23810614 14.7887693 13.51680804 13.48746324 13.49072555 13.50034397 13.48381578 13.68770373 13.66378045 13.7300455 met926 17.10822511 0.008893623 0.242151864 0.495046785 0.301275101 0.378344751 0.488612639 0.356392923 13.48146827 15.56963641 13.27845063 13.93101353 13.49162843 13.69384323 0 1 0 0 0 1 13.99291444 0.963449632 0.048467697 0 0 1 1 C11H11Cl3O2 3.719587445 black -0.205708732 -0.062587124 -0.387619045 0.212389896 0.190608004 0.236337889 0.381598818 0.424672038 0.58130084 0.212678439 0.383173299 0.424445471 0.486211163 0.474435975 0.454817765 -0.095455566 -0.029893404 0.072061571 27073 0.999988 77 14997 50.327999 197.214935 -1275 " 10,10-Dihydro-2,4-dimethyl-10-(((4-methylphenyl)sulfonyl)imino)-9H-thioxanthene" C22H21NO2S2 533 720 31.90% 73839-36-8 w9n11 668461 " (2'S,5'R)-3-(2-Acatyl-5-isopropyl-3,6-dimethoxy-2,5-dihydroxypyrazin-2-yl)propionaldehyde" C14H22N2O4 529 689 27.00% w9n11 414556 METHYL 4 / 5-OXOARAQUIDATE C21H40O3 527 700 24.90% w9n11 566099 met_553 500 500 16984 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 14.05188866 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met553 9.108225108 0.16758243 -1.01630962 -0.843961009 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.66115241 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.304857909 0.963559505 0.197886007 0 0 0 0 C22H21NO2S2 3.91859281 black 0.711309794 0.935267756 0.975324168 0.831505595 0.665987413 0.526410519 0.570242269 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.494856271 -0.912222436 -0.902007961 -0.914764625 0.874266069 0.593077279 0.89831749 47341 1 13 3552 11.928 289.000824 273 3-Iodo-5-(5-methyl-2-thienyl)pyrrole C9H8INS 946 946 42.10% w9n11 433978 4-(Trimethylsilyl)thianthrene 5-oxide C15H16OS2Si 944 944 38.80% w9n11 475429 " 3-O-Acetyl-5,6-O,S-carbonyl-1,2-isopropylidene-5(S)-thio-?L-idofuranose" C12H16O7S 898 898 8.19% w9n11 474645 met_1046 20504 17593 19738 12665 7247 7894 13229 11310 9841 3123 8939 10960 13075 10904 9496 25676 19560 15972 14.32361776 14.1027139 14.26868819 13.62855946 12.82316818 12.9465408 13.69141639 13.46531131 13.26458921 11.60871685 13.12589773 13.41996018 13.67452333 13.41256985 13.21310422 14.64813285 14.25561875 13.96325736 met1046 15.79220779 0.01491381 0.144914276 0.128592336 0.35654563 0.361544781 0.144151257 0.52112564 13.13275615 14.23167328 13.4737723 12.71819159 13.43339913 14.28900298 0 0 1 0 0 1 13.62920786 0.963574427 0.048467697 0 0 1 1 C9H8INS 24.22877465 black 0.064641271 0.118738708 0.20239703 0.2681074 0.059145577 0.10748985 0.417594019 0.35575826 0.296284612 -0.200113018 0.262455181 0.370111608 0.418076704 0.369728353 0.296829285 0.640597404 0.515141437 0.407638078 3088 1 33 7962 26.725 134.072891 -252 " 3,3,5,8,10,10-Hexamethyl-4-oxotricyclo[6.2.2.0(2,7)]dodeca-5,11-diene-9-spiro-1'-cyclobutan-2'-one" C21H28O2 638 804 71.00% 91531-42-9 w9n11 498555 " 3,3,5,8,10,10-Hexamethyl-9-oxotricyclo[6.2.2.0(2,7)]dodeca-5,11-diene-4-spiro-1'-cyclobutan-2'-one" C21H28O2 499 672 2.46% 91531-41-8 w9n11 498554 Chrysantenyl 2-methuylbutanoate C15H24O2 498 549 2.37% 53820-13-6 mainlib 25941 met_58 11610 9564 9646 5022 4724 4176 5656 5541 4792 7653 5384 5343 5761 5492 5910 5516 5701 5428 13.50308035 13.22339841 13.23571509 12.29404631 12.20579325 12.027906 12.4655664 12.43593065 12.22641219 12.90180968 12.39446269 12.3834343 12.49210354 12.42311591 12.52894242 12.42940674 12.47699929 12.40620501 met58 15.79220779 0.01491381 -0.121607574 -0.120946967 0.048500494 0.090814023 0.099424399 0.009350206 12.17591519 13.32073129 12.37596975 12.55990223 12.48138729 12.43753701 0 0 0 0 0 0 12.63510551 0.963657579 0.048467697 0 0 1 1 C21H28O2 5.016759252 black -1.418631617 -1.255579027 -1.266897303 -0.151862311 0.036324941 0.642696989 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 16524 1 21 6755 22.674999 125.091553 -270 " (1R,2S,3R,4S)-2-(2',2'-Dimethylpropoxy)-1,7,7-trimethylbicyclo[2.2.1]hepta-3-yl cinnamate" C24H34O3 735 912 55.20% w9n11 627830 Couglin C C28H36O5 724 800 37.90% w9n11 736374 " 3-methyl-5,9-dinitrobenzo[g]isoquinoline" C14H9N3O4 631 631 3.13% w9n11 417645 met_278 2675 1071 1418 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.38532318 10.06474276 10.46964182 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met278 11.42857143 0.076000265 -1.01630962 -0.853529066 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.63990259 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.300607945 0.963999809 0.129535043 0 0 0 0 C24H34O3 5.516717024 black -0.57475207 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.051847589 -0.899620229 -0.052297929 -0.079314098 -0.031358834 -0.047791092 -0.056300379 -0.025383437 0.04827942 -0.937350513 -0.289115907 -0.302704867 6279 1 21 8946 30.026001 81.053001 -1558 " (+)-(6S,7R)-1-Acetoxy-6,7-bis[(S)-O-acetylmandeloxy]-5,6,7,8-tetranaphthalene" C32H30O10 499 955 19.10% w9n11 794493 " 4,6,6-trimethyl-3-cyclohexene-1,2-dione" C9H12O2 495 832 16.10% 108946-91-4 w9n11 70506 Bis(chloromethoxy)methane C3H6Cl2O2 474 745 6.87% 15112-21-7 w9n11 55932 met_75 7400 6469 5054 500 1508 500 500 500 500 500 500 500 500 500 500 2535 500 500 12.85330956 12.659327 12.30320995 8.965784285 10.55842071 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.30777003 8.965784285 8.965784285 met75 7.393939394 0.285946296 -0.86764214 -0.317335686 -0.907767027 -0.909665007 -0.920334869 -0.732962171 9.496663094 12.60528217 8.965784285 8.965784285 8.965784285 9.7464462 0 1 1 1 0 3 9.849816244 0.964146219 0.31726283 0 0 0 0 C32H30O10 2.699427107 black 1.333641726 1.39371836 1.020017541 1.681479043 1.734509838 1.746419317 1.886989173 1.921453046 2.040466411 1.699277082 1.820920856 1.976496098 1.938013707 1.97236406 1.960699102 1.363146371 1.358144262 1.521428273 16858 0.99698 170 12016 40.326 179.105148 -623 Methyl 4-methylthio-2-phenyl-6-(1-pyrrolidinyl)benzoate C19H21NO2S 604 604 69.30% w9n11 534966 " 4-(Trimethylsilyl)methyl-1-phenyl-1,2,3,4-tetrahydroquinoline" C19H25NSi 539 792 11.20% w9n11 452021 " 1-Phenyl-4-(trimethylsilyl)methyl-1,2,3,4-tetrahydroquinoline" C19H25NSi 539 792 11.20% w9n11 452022 met_288 10292 7693 500 4189 500 2946 1363 3915 2249 2288 500 1574 3717 4166 3583 4735 500 5053 13.32923574 12.90933059 8.965784285 12.03239017 8.965784285 11.52454172 10.41256985 11.93479659 11.13506795 11.15987134 8.965784285 10.62021983 11.85992297 12.02444712 11.80695233 12.20914871 8.965784285 12.30292446 met288 8.069264069 0.23307265 -0.494893177 -0.559359301 -0.293896391 -0.075376833 -0.553109401 -0.343526208 10.84090539 11.73478354 11.16081146 10.24862515 11.89710748 11.15928582 0 0 1 0 0 1 11.24012269 0.964482834 0.263452296 0 0 0 0 C19H21NO2S 4.441431037 black 1.4960263 1.432897333 1.495873885 1.571880849 1.627499317 1.629694271 1.670844462 1.61816118 1.446030358 1.744672819 1.670163165 1.486618649 1.754571152 1.706856629 1.662915657 1.746548046 1.676607215 1.675346357 31068 1 21 6373 21.393 82.041809 -342 trans-1-methyl-2-indanol C10H12O 683 683 84.90% 102330-13-2 w9n11 63519 " 4-Amino-1,2,3,4-tetrahydroisoquinoline" C9H12N2 600 600 8.31% w9n11 63224 " 7,7-dichlorobicyclo[3.2.0]hept-2-en-6-one-1,2,3,4,4,5-d(6)" C7D6Cl2O 559 737 1.89% 110097-56-8 w9n11 120449 met_733 500 500 500 11680 9642 8580 49287 52576 53488 15157 58226 64398 16993 25443 33032 14598 18762 34227 8.965784285 8.965784285 8.965784285 13.51175265 13.23511671 13.06676193 15.58891955 15.68211676 15.70692764 13.88769661 15.82937589 15.97472826 14.05265295 14.63498117 15.0115767 13.83348311 14.195526 15.06284723 met733 17.88744589 0.006519716 0.18363232 -1.313702649 0.968488627 0.684697857 0.85652442 0.541017212 13.27121043 8.965784285 15.65932132 15.23060026 14.56640361 14.36395211 1 0 0 0 0 1 13.75721232 0.964672939 0.048467697 0 0 1 1 C10H12O 3.834983826 black -0.016459742 0.155858893 0.203367942 1.103014353 0.917989669 1.167749163 1.101021373 1.051100186 0.989673908 1.145273107 1.235126842 1.468772982 0.713646594 0.654524725 0.556914135 1.173417563 1.227749038 1.266716268 26019 0.995061 32 14940 50.137001 81.069946 -141 8-Cyclohexylcaffeine C14H20N4O2 759 759 96.30% w9n11 397854 " 2-[?-(Trifluoromethyl)benzylidene]-1,3-dithiane" C12H11F3S2 604 787 2.50% w9n11 396961 " (cis)-5-Hydroxy-2,3,6,7-tetrahydro-2,3,8,8-tetramethyl-4H,8H-benzo[1,2-b : 3,4-b']dipyran-4-one" C16H20O4 557 557 0.52% w9n11 398623 met_527 14988 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.87152026 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met527 9.108225108 0.16758243 -1.01630962 -0.860998199 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.60102961 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.29283335 0.964806313 0.197886007 0 0 0 0 C14H20N4O2 1.616968394 black -0.559128234 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.700662367 -0.643857654 -0.912222436 -0.566322288 -0.914764625 -0.357111687 -0.944790729 -0.766438085 20576 0.998884 105 13370 44.868999 68.061569 -520 Pentacarbonyl (isopropoxy)p-bromobenzylidenechromium(0) C15H11BrCrO6 425 609 61.80% w9n11 700055 " 2-[2-(2-Phenyl-1,3-dioxolan-2-yl)phenoxy]ethane-1-amine" C17H19NO3 316 531 4.00% 89718-88-7 w9n11 424347 2-(1-methylethenyl)-5-cyclohexenone C9H12O 311 807 3.22% 79801-33-5 w9n11 44367 met_362 199583 500 500 4520 500 500 3437 21861 500 500 500 500 500 500 500 10960 500 500 17.60662932 8.965784285 8.965784285 12.14210706 8.965784285 8.965784285 11.74693414 14.41607178 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.41996018 8.965784285 8.965784285 met362 5.61038961 0.468216289 -0.721256225 -0.51631995 -0.136708964 -0.909665007 -0.920334869 -0.53744876 10.02455854 11.84606596 11.70959673 8.965784285 8.965784285 10.45050958 0 0 1 1 0 2 10.38754817 0.965055312 0.502521245 0 0 0 0 C15H11BrCrO6 1.516895195 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.654618032 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.799883772 -0.811229087 -0.944790729 -0.618004526 30011 0.999945 89 14390 48.291 127.14801 -817 (cis)-11-Ethoxy-(deethyl)-eburnamonine C18H20N2O2 510 854 65.20% w9n11 454739 " (5aRS,6SR,14aSR)-6-(2-thienyl)-2,3,4,5,5a,6,7,8,8a,9-decahydro-1H-cyclohepta[d]xanthene-8,9-dione" C22H22O3S 442 522 9.88% w9n11 619355 " 7-[Ethoxyimino(4-propylphenyl)methyl]cyclopenta[d][1,2]oxazin-4-carboxylic acid methyl ester" C21H22N2O4 422 613 4.50% w9n11 619175 met_659 500 14113 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 13.78473707 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met659 9.108225108 0.16758243 -1.01630962 -0.883953572 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.57210188 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.287047804 0.965407358 0.197886007 0 0 0 0 C18H20N2O2 2.632954588 black -0.145578407 0.193570756 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 7509 1 40 7477 25.096998 85.028831 -788 " 3-[(Phenylmethoxy)methyl]-1,4,4,5-tetramethylcyclopentene" C17H22O 547 547 37.40% w9n11 302735 " 1-Chloro-2,2,4-trimethylpentan-3-ol" C8H17ClO 486 580 6.50% w9n11 93784 O-METHOXYBENZALDEHYDE-18O C8H8O2 486 486 6.50% 56248-48-7 w9n11 43509 met_102 77400 41304 44376 3622 10336 8412 7631 500 5937 15213 7324 5907 5947 6862 6987 9026 9333 6808 16.24004595 15.33399388 15.43749201 11.82257083 13.33539035 13.03823313 12.89765641 8.965784285 12.5355184 13.89301706 12.83841608 12.5282099 12.53794636 12.74441341 12.77045742 13.13987106 13.18812518 12.73301532 met102 10.0952381 0.120698209 0.033444442 0.523193993 -0.204637864 0.148725365 0.248537253 0.170501649 12.73206477 15.67051061 11.4663197 13.08654768 12.6842724 13.02033719 0 1 0 1 0 2 13.18559752 0.96560393 0.169258549 0 0 0 0 C17H22O 3.38800804 black 0.595188922 0.448151422 0.526241635 -0.23517559 0.202588446 0.13292047 0.191399934 -0.899620229 0.094306703 0.450136133 0.182527622 0.112948004 0.096974314 0.178642277 0.170559503 0.221763798 0.220525753 0.069215395 21106 0.995061 76 15262 51.216999 279.086761 143 " 2-Trichloroacetyl-1,2,3,4-tetrachloroisouinoline" C11H10Cl3NO 839 846 64.20% w9n11 400104 " 8-methoxy-9-hydroxy-4[(tert-butyloxy)carbonyl]-3a,4,5,6-terthydro-1H-benzo[de][1,6]naphthyridin-2(3H)-one" C17H22N2O5 821 828 33.10% 105400-94-0 w9n11 551391 " 2-Bromo-1-methyl-[1]benzopyrano[4,3-b]pyrrol-4(1H)-one" C12H8BrNO2 679 679 1.07% w9n11 400175 met_387 13493 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.71992353 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met387 9.108225108 0.16758243 -1.01630962 -0.874987643 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.55049737 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.282726901 0.965856734 0.197886007 0 0 0 0 C11H10Cl3NO 5.449104134 black 0.057764744 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.082457025 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 24062 1 119 12784 42.903 167.046005 -1374 " 5,5-Dichloro-6-oxo-5,6-dihydro-1,10-phthananthroline" C12H6Cl2N2O 451 568 28.20% w9n11 362586 exo-6-Methyl-3-(5-isobutoxy-2-phenyloxazol-3-yl)benzopyran-4-one C23H25NO4 449 590 26.00% w9n11 643074 ethyl 5-benzylimino-6-methylheptanoate C17H25NO2 443 484 20.50% 120109-91-3 w9n11 395973 met_464 500 9503 7517 500 500 790 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 13.21416731 12.87594129 8.965784285 8.965784285 9.625708843 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met464 4.432900433 0.618306107 -0.95530019 -0.5737027 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.185759137 11.68529763 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.509686954 0.965937068 0.643228235 0 0 0 0 C12H6Cl2N2O 3.893573992 black -0.077697295 0.293037624 0.119293973 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.516331978 -0.593525964 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 45262 1 14 1081 3.638 200.005981 200 " 1,2,3-Trifluoro-4-trifluoromethylbenzene" C7H2F6 907 913 45.60% mainlib 168554 " 1,2,3-Trifluoro-4-trifluoromethylbenzene" C7H2F6 907 913 45.60% w9n11 180123 1-Methoxy-4-phenyl-5-methylene-3-cyclopentenonone C13H12O2 831 831 5.74% w9n11 182665 met_989 26982 10857 12847 3104 6029 4420 3436 3456 2949 18096 4042 14355 6587 2530 3274 5479 2948 2625 14.71970967 13.40633789 13.64914388 11.59991284 12.55770301 12.10983065 11.74651432 11.7548875 11.52601011 14.14338321 11.98085361 13.80926571 12.68540583 11.30492167 11.67683861 12.41969689 11.52552081 11.35810171 met989 9.385281385 0.153041276 -0.145663171 0.045822103 -0.147817246 -0.078603651 0.315962541 -0.175187146 12.08914884 13.92506382 11.67580398 13.31116751 11.88905537 11.76777313 0 1 0 1 1 3 12.51377276 0.966067474 0.197886007 0 0 0 0 C7H2F6 54.97690517 black 0.940287161 1.162425189 1.199588243 1.41187586 1.270651036 1.230764431 1.747778836 1.683044069 1.569506036 1.079755156 1.404118117 1.408147537 1.672636805 1.769855522 1.733223008 1.368988961 1.459112719 1.483656683 28449 1 34 13720 46.043999 132.026093 -671 " 4-ethyl-4-(1-monodeuteroethyl)-6-methyl-2-phenyl-3,4-dihydroquinazoline" C19H21DN2 649 969 35.90% 130024-38-3 w9n11 405394 " (+)-(3aR,7aR)-2-(1-Naphthyl)-trans-3a,4,5,6,7,7a-hexahydrobenzimidazole" C17H18N2 645 947 30.30% w9n11 325322 1-Methyl-4-[(4-nitrophenoxy)methyl]piperidine C13H18N2O3 633 940 20.20% w9n11 323192 met_602 500 6747 958 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 12.72003045 9.903881846 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met602 9.593073593 0.142867886 -1.01630962 -0.892262305 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.52989886 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.2786072 0.966285574 0.191432371 0 0 0 0 C19H21DN2 2.867389798 black 0.679665792 0.817405174 0.71344351 0.053962085 -0.179444281 -0.996562187 -0.929047357 0.098575009 -0.064830477 0.264643151 0.049979422 -0.91438692 -0.057700332 -0.029744333 -0.914764625 0.216311802 -0.944790729 0.096798326 43694 1 74 2151 7.228 207.032791 133 " Cyclotrisiloxane, hexamethyl-" C6H18O3Si3 926 927 43.20% 541-05-9 replib 29125 " Cyclotrisiloxane, hexamethyl-" C6H18O3Si3 926 927 43.20% 541-05-9 w9n11 240838 " Cyclotrisiloxane, hexamethyl- (CAS)" C6H18O3Si3 926 927 43.20% 541-05-9 w9n11 240840 met_957 8.37E+06 5.68E+06 8.04E+06 2.66E+06 1.69E+06 5.35E+06 4.35E+06 4.93E+06 6.04E+06 4.07E+06 5.76E+06 4.21E+06 6.82E+06 3.05E+06 2.93E+06 3.97E+06 4.36E+06 3.74E+06 22.99679619 22.4374595 22.93876407 21.34299482 20.68859182 22.35110746 22.05258397 22.23315622 22.52611712 21.95659736 22.45763738 22.0053888 22.70134031 21.54037781 21.48246923 21.92070758 22.0558967 21.83460684 met957 13.43722944 0.0365949 2.465175417 2.472992043 2.821431174 2.772753977 2.816142354 2.633668186 21.46089803 22.79100659 22.2706191 22.13987452 21.90806245 21.93707037 0 0 0 0 0 0 22.20932661 0.966301159 0.077327235 0 0 1 1 C6H18O3Si3 28.64316422 black 0.487022866 0.581598047 0.614046153 0.593298869 0.637190175 0.969667416 0.890008344 0.834449365 0.870345213 0.88069119 0.524834444 0.708674758 1.375118648 1.240495595 1.238134593 0.645652007 0.517333858 0.49378351 1650 1 13 3393 11.395 83.08522 -1008 " Pentanoic acid, 4-methyl-, methyl ester" C7H14O2 607 659 28.80% 2412-80-8 replib 2794 " Pentanoic acid, 4-methyl-, methyl ester" C7H14O2 607 659 28.80% 2412-80-8 w9n11 36569 " 2-Pentanone, 4-hydroxy-4-methyl- (CAS)" C6H12O2 591 591 16.60% 123-42-2 w9n11 22323 met_34 11604 10324 500 10235 500 10574 11291 12435 20635 7104 8853 12234 12589 12503 12732 500 500 500 13.50233458 13.33371443 8.965784285 13.32122348 8.965784285 13.36823361 13.46288565 13.60211889 14.33280582 12.79441587 13.11195071 13.57860856 13.61987607 13.60998668 13.63617144 8.965784285 8.965784285 8.965784285 met34 13.67965368 0.03342666 -0.204723864 -0.505539532 0.446205414 0.415446434 0.270616159 -0.949746451 11.88508046 11.93394443 13.79927012 13.16165838 13.6220114 8.965784285 0 0 0 0 1 1 12.29653372 0.966539086 0.07320101 0 0 1 1 C7H14O2 7.291375165 black -0.204178468 -0.421480857 -0.473705338 -0.652425281 -0.68457155 -0.583726582 -0.284846749 -0.899620229 -0.424291244 -0.341568916 -0.413093831 -0.453999145 -0.380952024 -0.461291855 -0.451806204 -0.501244089 -0.509488939 -0.569690047 18176 1 11 15900 53.358002 133.029404 -197 " 3-Allyl-2-(chloromethyl)-3-tosyl-1,5-hexadiene" C17H21ClO2S 878 928 40.60% w9n11 526975 3-(3'-t-Butylbicyclo[1.1.1]pent-1'-yl]furan C13H18O 865 917 26.20% w9n11 156329 " (2S,3R)-2,3-epoxy-3-phenylpropan-1-ol" C9H10O2 845 905 11.90% 104196-23-8 w9n11 66313 met_313 500 500 500 500 500 500 500 500 500 500 500 1367 1096 2094 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.41679753 10.09803208 11.03204573 8.965784285 8.965784285 8.965784285 8.965784285 met313 16 0.013753968 -1.01630962 -1.313702649 -0.907767027 -0.606061845 -0.780853446 -0.949746451 8.965784285 8.965784285 8.965784285 9.449455366 10.03195403 8.965784285 0 0 0 0 0 0 9.27575245 0.966582963 0.048467697 0 0 1 1 C17H21ClO2S 2.49314815 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.397236827 -0.275180916 -0.085383692 -0.894633495 -0.483591322 -0.271215239 -0.408927989 -0.451605065 -0.376028438 -0.168957582 -0.937350513 -0.944790729 -0.967098111 22949 0.998124 73 15293 51.320999 279.086884 -1774 3-Oxo-Rhazinilam C19H20N2O2 445 452 19.50% w9n11 487232 1-Methyl-8-methylene-2-(phenylsulfonyl)bicyclo[3.2.1]octan-3-one C16H18O3S 429 930 11.20% w9n11 437528 (1r)-n-[(1r)-1-(1-naphthyl)ethyl]cyclohex-3-ene-carboxamide C19H21NO 429 712 11.20% 106618-26-2 w9n11 407429 met_433 11631 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.50568752 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met433 9.108225108 0.16758243 -1.01630962 -0.894757478 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.47908536 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.2684445 0.967345091 0.197886007 0 0 0 0 C19H20N2O2 5.438064134 black 0.316713049 0.348264315 0.240922521 -0.017257031 -1.021077498 -0.996562187 0.33752872 0.3157147 0.163093964 0.163771794 0.304949355 0.228068936 0.21142702 0.363321922 0.362356464 -0.009225749 -0.107285641 -0.967098111 23611 1 53 12516 42.004002 202.07814 -331 " Naphthalene, 1-phenyl- (CAS)" C16H12 783 958 70.00% 605-02-7 w9n11 194261 " (Z)-6-Ethylidene-6H-dibenzo[b,d]thiopyran 5-oxide" C15H12OS 745 745 16.80% 87221-22-5 w9n11 295964 4-Bromo-2-chloro-5-methylphenol C7H6BrClO 719 721 5.02% w9n11 234676 met_455 96031 92590 96040 7291 8150 5197 5481 5293 4611 9884 4840 3357 4289 5344 4634 5882 4507 4672 16.55121258 16.49856877 16.55134778 12.83190099 12.99258434 12.34346334 12.42022342 12.36986994 12.17086395 13.2708793 12.24079133 11.71295682 12.0664256 12.38370429 12.17804233 12.52209107 12.13795173 12.18982456 met455 11.22077922 0.081787996 0.03097196 0.758637515 0.03292014 0.013603805 0.05575169 -0.033102676 12.72264956 16.53370971 12.3203191 12.40820915 12.20939074 12.28328912 0 1 1 1 1 4 13.15098356 0.967429508 0.136607377 0 0 0 0 C16H12 4.810925873 black -0.102575409 -0.775812858 0.197034968 -0.801731226 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.876510479 -0.944790729 -0.967098111 15615 1 9 3489 11.717 121.064819 -941 Methyl ( ?-hydroxybenzyl)carboxylate C9H10O3 682 897 51.50% w9n11 98883 (S)-(+)-2-Iodo-1-phenylethanol C8H9IO 664 879 26.60% w9n11 315890 " 1,2-Bis[4'-(tetrahydro-2""H-pyran-2""-yloxy)phenyl]ethanone" C24H28O5 639 704 8.09% w9n11 670280 met_258 886 991 2211 500 500 500 500 500 500 500 500 500 500 500 500 738 500 500 9.791162889 9.952741247 11.11048331 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.527477006 8.965784285 8.965784285 met258 7.324675325 0.291862048 -1.01630962 -0.951440633 -0.907767027 -0.909665007 -0.920334869 -0.897753755 8.965784285 10.28479582 8.965784285 8.965784285 8.965784285 9.153015192 0 0 0 0 0 0 9.267032772 0.967492455 0.322835163 0 0 0 0 C9H10O3 10.33240753 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.320119845 -0.404906592 -0.894633495 -0.44079442 -0.284854386 -0.182035077 -0.420441664 -0.623932698 -0.317361155 -0.937350513 -0.944790729 -0.967098111 29452 0.999593 59 14954 50.184002 277.077972 -176 Methoxycarbonylmethyltriphenylphosphonium trifluoroacetate C23H20F3O4P 755 950 83.60% w9n11 732625 [(tert-Butoxycarbonyl)(4-methylphenylsulfinyl)methylene]triphenylphosphorane C31H31O3PS 648 796 5.55% w9n11 776057 [N-[[2-(Ethoxycarbonyl)-2-[(triphenylphosphranyl)imino]ethenyl]phenyl]imino]triphenylphosphorane C47H40N2O2P2 638 785 3.92% w9n11 812714 met_636 11051 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.4318893 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met636 9.108225108 0.16758243 -1.01630962 -0.901567625 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.45448596 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.263524619 0.96785885 0.197886007 0 0 0 0 C23H20F3O4P 5.521241052 black 0.107033642 0.258964344 0.244383431 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.224718952 -0.902007961 -0.914764625 -0.298053445 -0.944790729 -0.967098111 25685 1 26 15680 52.619999 199.031677 -181 2-(4-chloro-2-trimethylsilylphenyl)hydroxymethyl-1-cyclopentanone C15H21ClO2Si 841 841 56.30% w9n11 453417 2-(4-chloro-2-trimethylsilylphenyl)hydroxymethyl-1-cyclohexanone C16H23ClO2Si 814 814 16.60% w9n11 491341 Dimethyl 4-chlorophthalate C10H9ClO4 813 813 15.90% 58138-38-8 w9n11 259557 met_504 500 500 11022 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 13.42809841 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met504 9.108225108 0.16758243 -1.01630962 -0.901572932 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.45322233 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.263271893 0.967885256 0.197886007 0 0 0 0 C15H21ClO2Si 3.78243407 black 1.180672557 1.098478147 1.037113483 1.101343651 1.076426979 0.871524153 0.809064381 0.729615549 0.652111648 1.018381893 0.810955448 0.642669454 0.869105436 0.925895222 0.910180181 1.057518914 0.988716524 1.079609147 7361 1 53 11541 38.733002 180.057739 -1449 " 1,4-dihydro-1,7-dimethyl-6-oxo-4H-[1,2,4]triazino[4,3-b][1,2,4,5]tetrazine" C6H8N6O 568 794 29.00% 116471-42-2 w9n11 129243 " ETHANESULFONIC ACID, 2-[METHYL(1-METHYLETHYL)AMINO]-, METHYL ESTER" C7H17NO3S 552 648 16.70% w9n11 167723 N-(tert-Butyl)-4-(trans-1-buten-1-yl)-2-pyrrolidone C12H21NO 549 796 14.80% w9n11 168951 met_101 35413 35514 35755 11441 9131 10669 11863 10171 10313 16248 12106 7447 12110 10704 11588 11684 11157 10613 15.11199145 15.11610024 15.12585738 13.48192554 13.15655715 13.38113734 13.53418127 13.31217391 13.33217645 13.98797452 13.56343464 12.86244364 13.56391124 13.3858624 13.50034397 13.51224664 13.44566153 13.3735449 met101 10.26839827 0.113794785 0.202592075 0.370882978 0.333609551 0.375894907 0.356867803 0.2873963 13.33987334 15.11798302 13.39284388 13.47128427 13.48337254 13.44381769 0 0 0 0 0 0 13.78186028 0.967929806 0.162094017 0 0 0 0 C6H8N6O 4.648690515 black 0.282896152 0.389856853 0.439895928 0.227244265 0.152507937 0.228024022 0.37278746 0.31303257 0.315008622 0.477166735 0.384102097 0.209334578 0.386826904 0.36209029 0.378767528 0.325169857 0.291602761 0.245416283 452 1 27 15774 52.935001 199.031616 -159 " 9,9-Dichlorofluorene" C13H8Cl2 776 876 56.20% 25023-01-2 w9n11 276859 " 2-CHLORO-1,3,2-DIOXARSEPAN" C4H8AsClO2 756 855 25.60% 57217-40-0 w9n11 174753 9-Chlorofluorene-9-carbonyl chloride C14H8Cl2O 739 835 14.00% 6/4/5101 w9n11 357474 met_10 500 500 10938 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 13.41706135 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met10 9.108225108 0.16758243 -1.01630962 -0.902592292 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.44954331 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.262536089 0.967962143 0.197886007 0 0 0 0 C13H8Cl2 3.759924667 black -1.418631617 -1.255579027 -0.033566231 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 46456 1 179 12201 40.947002 149.024368 -370 n-Hexadecanoic acid C16H32O2 722 772 60.80% 57-10-3 replib 9622 Hexadecanoic acid (CAS) C16H32O2 712 760 60.80% 57-10-3 w9n11 342238 n-Hexadecanoic acid C16H32O2 708 760 60.80% 57-10-3 replib 7566 met_1010 4.09E+06 4.34E+06 4.43E+06 128482 277121 105178 154660 75356 91640 153520 106951 139404 54593 91379 140215 112242 198857 86233 21.96366941 22.04926361 22.07887527 16.97120673 18.08015652 16.68247344 17.23874059 16.20143477 16.48368984 17.22806709 16.70659045 17.08891243 15.73642836 16.47957503 17.09728117 16.7762531 17.60137182 16.39595245 met1010 9.852813853 0.130988764 1.291524326 2.263618071 1.245229569 1.217431347 1.361880587 1.24897679 17.24461223 22.03060276 16.6412884 17.00785666 16.43776152 16.92452579 0 1 1 1 1 4 17.80840703 0.968341088 0.17919689 0 0 0 0 C16H32O2 3.639445154 black 2.179727811 2.244733228 2.366393173 1.199617983 1.531314348 1.143640648 1.428458478 1.119143058 1.18808717 1.399491846 1.257983151 1.428166764 1.000600065 1.246861243 1.404832734 1.231561313 1.438529979 1.076839079 30469 0.854038 66 13427 45.060001 199.031708 -1919 " 3-Acetyl-3-bromo-1,2,3,4-tetrahydro-6,8-dihydroxybenz[a]anthracene-7,12-dione" C20H13BrO5 379 577 18.70% w9n11 692155 2-Ethoxycarbonyl-6-ethylthio-5-formylbenzo[b]selenophene C14H14O3SSe 375 630 15.80% w9n11 568570 3-Methyl-4-methoxy-5-[[(E)-3-[(tributyldiphenylsilyl)oxy]methyl]-2-methylpropylidene]dihydrofuran-2-one C27H35O4Si 361 618 9.89% w9n11 735356 met_692 500 500 10270 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 13.32614856 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met692 9.108225108 0.16758243 -1.01630962 -0.910988801 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.41923904 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.256475236 0.968595935 0.197886007 0 0 0 0 C20H13BrO5 4.417037363 black -1.418631617 1.064337604 -1.266897303 -0.396804614 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 26035 0.999967 56 14659 49.193996 123.114777 -1618 Spathulenol (CAS) C15H24O 461 738 33.40% 6750-60-3 w9n11 238065 ((2-Bromo)-3-pyridyl)-1-piperazine C9H12BrN3 447 738 20.90% w9n11 297499 " 4?-Methyl-4?,4a?-tetramethylene-4,4a,5,8-tetrahydro-1(8a?H)-naphthalenone" C15H20O 433 684 13.10% w9n11 226755 met_531 10046 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.29433356 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met531 9.108225108 0.16758243 -1.01630962 -0.914261357 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.40863404 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.254354236 0.968817927 0.197886007 0 0 0 0 C15H24O 2.502638269 black -0.732563292 -1.255579027 -0.82588506 -1.031289174 -0.666368149 -0.780961525 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 15246 1 47 9655 32.405003 149.119278 -324 " 2-Isobutyl-3,5-Diisopropylpyridine" C15H25N 780 843 62.40% 7033-68-3 w9n11 234385 " 4-Hydroxy-6-methoxy-7-methyl-5,8-quinolinedione" C11H9NO4 722 853 11.50% w9n11 233310 " 2-(2-Methylpropyl)-3,5-di(1-methylethyl)pyridine" C15H25N 717 720 62.40% 7033-68-3 mainlib 138644 met_251 500 3189 9122 500 705 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 11.63888838 13.15513445 8.965784285 9.461479447 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met251 9.974025974 0.125750112 -0.970038073 -0.688398718 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.131016006 11.25326904 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.423281236 0.96898477 0.173206 0 0 0 0 C15H25N 4.601736281 black -0.664092594 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 21572 1 23 9655 32.405003 149.119278 -168 " 2-(2-Methylpropyl)-3,5-di(1-methylethyl)pyridine" C15H25N 796 796 45.70% 7033-68-3 mainlib 138644 " 2-(2-Methylpropyl)-3,5-di(1-methylethyl)pyridine" C15H25N 796 796 45.70% 7033-68-3 w9n11 234383 " 2-(2-METHYLPROPYL)-3,5-DIMETHYLETHYLPYRIDINE" C15H25N 796 796 45.70% w9n11 234389 met_402 500 3189 9122 500 705 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 11.63888838 13.15513445 8.965784285 9.461479447 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met402 9.974025974 0.125750112 -0.970038073 -0.688398718 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.131016006 11.25326904 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.423281236 0.96898477 0.173206 0 0 0 0 C15H25N 4.601736281 black 1.424313159 1.067982149 1.119749673 -1.031289174 0.152375176 -0.217835599 0.134767418 -0.393299235 0.203949596 0.12757954 -0.89416719 -0.91438692 -0.912222436 -0.902007961 0.090798714 0.279031599 -0.10573371 -0.967098111 28358 0.999329 57 14609 49.026001 123.114105 134 " 1?,12-Diacetoxy-4?-hydroxy-5?,11?-H-eudesman-6-one" C19H30O6 761 761 97.00% w9n11 595120 " 17,18-DidehydroPGE3(?) methyl ester" C21H30O5 517 616 0.97% w9n11 611840 " 1?,14?,15,18-Tetrahydroxymanoyl Oxide" C20H34O4 514 584 0.85% w9n11 561049 met_596 9839 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.26429598 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met596 9.108225108 0.16758243 -1.01630962 -0.917033244 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.39862152 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.252351731 0.96902761 0.197886007 0 0 0 0 C19H30O6 2.51120023 black 0.128799457 -0.017961314 -0.021578214 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.029733426 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.108458426 25894 1 45 15004 50.352001 199.043701 -1048 " 4-Benzoyl-3,5-dimethylpyrazole" C12H12N2O 672 964 31.60% w9n11 182108 " 2-Methyl-3,4,7,8-tetrahydro-6H-cyclopenta[g]quinazolin-4-one" C12H12N2O 652 868 14.40% w9n11 182104 " 3-Benzoyl-4,5-dihydro-2-methyl-5-methylenefuran" C13H12O2 648 844 12.10% w9n11 182626 met_515 8212 500 500 500 500 500 500 500 500 587 500 500 500 500 500 500 500 500 13.00351791 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.197216693 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met515 10.04329004 0.12284078 -1.01630962 -0.941098011 -0.907767027 -0.909665007 -0.898375011 -0.949746451 8.965784285 10.31169549 8.965784285 9.042928421 8.965784285 8.965784285 0 0 0 0 0 0 9.250395354 0.969232551 0.170498599 0 0 0 0 C12H12N2O 3.953044508 black -1.05266651 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.923897692 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 934 1 39 10325 34.653 102.046227 -937 methyl 2-cyano-2-methoxy-2-(o-methoxycarbonylbenzamido)-ethanoate C14H14N2O6 473 473 48.60% 130892-62-5 w9n11 480190 3-Benzylhex-1-ene C13H18 421 640 9.69% w9n11 118737 " S-Phenyl (+)-(2R,1'S)-1-(1-Phenylethyl)aziridine-2-carbothioate" C17H17NOS 404 991 5.29% 114950-87-7 w9n11 418386 met_20 6103 4246 2656 2362 500 1370 2394 500 500 2604 500 1089 2648 995 2655 3138 500 500 12.57530288 12.05188866 11.37503943 11.20579325 8.965784285 10.41996018 11.22520744 8.965784285 8.965784285 11.34651373 8.965784285 10.08878824 11.37068741 9.958552715 11.37449615 11.61562964 8.965784285 8.965784285 met20 5.541125541 0.476500127 -0.673794573 -0.482884853 -0.693147929 -0.359511964 -0.586484397 -0.70446536 10.19717924 12.00074365 9.718925335 10.13369542 10.90124542 9.849066069 0 1 1 0 1 3 10.52073518 0.969245881 0.510401321 0 0 0 0 C14H14N2O6 2.944802095 black -1.418631617 -1.255579027 -0.377556293 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.387118015 25976 1 52 14595 48.979 51.022831 -200 " 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole" C19H25N3 607 886 97.60% w9n11 452031 " 2-Chloro-3,3,3-trifluoro-1-(1-naphthyl)propene" C13H8ClF3 406 593 0.97% w9n11 340259 " 2-Chloro-3,3,3-trifluoro-1-(1-naphthyl)propene" C13H8ClF3 398 587 0.72% w9n11 340258 met_522 2983 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 1603 11.54254826 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.64655871 met522 6.718614719 0.347655146 -1.01630962 -1.075917223 -0.907767027 -0.909665007 -0.920334869 -0.795627133 8.965784285 9.824705611 8.965784285 8.965784285 8.965784285 9.526042426 0 0 0 0 0 0 9.249620178 0.969313779 0.379514782 0 0 0 0 C19H25N3 1.04172872 black -1.011994045 -0.99741857 -1.230254938 -0.973006798 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 14726 0.978 113 15039 50.468998 115.099274 -1618 " trans-Hexahydro-3a,7a-dimethyl-2-(phenylmethylene)-1H-indene-1,4(2H)-dione" C18H20O2 467 672 18.70% 71277-45-7 w9n11 376841 " 4-phenyl-5-methyl-1-(p-nitrobenzoyl)amino-1,2,3-triazole" C16H13N5O3 460 771 14.30% 113631-66-6 w9n11 524625 " 2,2',4'-Trihydroxy-4-methoxychalcone" C16H14O5 453 708 11.00% w9n11 426574 met_246 500 500 9513 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 13.21568466 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met246 9.108225108 0.16758243 -1.01630962 -0.921191008 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.38241774 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.249110977 0.969367143 0.197886007 0 0 0 0 C18H20O2 2.280593603 black 0.843076731 0.718736551 0.704201649 -0.238855382 -1.021077498 -0.996562187 -0.929047357 0.584908068 0.318903798 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.136110813 -0.967098111 47576 1 34 7232 24.275 341.0177 -752 7-[(4'-Formphenyl)ethynyl]-10-methyl-10H-phenothiazine C22H15NOS 721 721 21.50% w9n11 568049 " 4,5,6,8-PTetramethoxy-2,3-dihydroindeno[1,2,3-ij]isoquinolin-9-ol" C19H19NO5 719 725 19.90% w9n11 567457 " [4'-(3""-Ethyl-1"",5""-dimethyl-2""-pyrrolyl)-2',3'-dichlorophenoxy]-acetic acid" C16H17Cl2NO3 713 713 15.60% w9n11 566995 met_1056 15671 9999 15599 10363 14275 27815 20871 23702 27252 13446 34393 26951 35117 20391 16749 26818 32499 27039 13.93580962 13.2875681 13.92916593 13.33915409 13.80120313 14.76357549 14.34921211 14.53272118 14.73407449 13.71488943 15.06982734 14.71805118 15.09988198 14.31564491 14.03178734 14.71091403 14.98810771 14.72275418 met1056 14.94372294 0.020698969 0.377310603 -0.011246225 0.653998037 0.659710385 0.648935251 0.663965432 13.96797757 13.71751455 14.53866926 14.50092265 14.48243808 14.80725864 1 0 0 0 0 1 14.40936064 0.96936831 0.054197301 0 0 1 1 C22H15NOS 14.04810299 black -0.042720278 -0.099342793 0.108324395 0.187457503 0.33303481 0.611439497 0.605043001 0.653568092 0.703383018 0.399430303 0.802919402 0.744456049 0.82076485 0.627998812 0.530367493 0.658031294 0.717299784 0.616565219 5174 1 16 1981 6.658 57.033726 -219 [1-13C]-Butanol C4H10O 859 999 33.50% w9n11 2623 N-tert-Butyl-N-difluoroamine C4H9F2N 820 979 7.90% w9n11 15523 Allyl propionate C6H10O2 817 951 6.98% w9n11 20104 met_66 5055 4622 35328 81252 88693 48090 115630 120937 110205 211363 475478 811920 29246 25752 33370 604853 787883 795202 12.30349538 12.17430154 15.10852446 16.3101157 16.43653263 15.55344931 16.81915623 16.88389617 16.74983015 17.68936332 18.85901906 19.63097806 14.8359517 14.65239686 15.02626407 19.20622504 19.58762188 19.60096186 met66 19.32467532 0.003649038 0.972310331 -0.15223414 1.293420041 0.761519759 1.849489886 1.950517365 16.10003255 13.19544046 16.81762752 18.72645348 14.83820421 19.46493626 1 0 0 1 0 2 16.60853239 0.969383217 0.048467697 0 0 1 1 C4H10O 8.566194953 black -1.418631617 1.754923129 1.823807585 0.821364447 0.637816252 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.043087711 0.102165118 0.022828251 25977 1 18 14819 49.731003 123.114609 -1428 " 3-Cyano-4-hydroxypyridazo[1,6-a]quinolinium inner salt" C13H7N3O 405 837 42.30% w9n11 239985 " 1-(13C)-3,7,11-Trimethyl-2,6,10-dodecatrienal" C15H24O 389 553 24.40% w9n11 238688 " 1,10,13-trimethyl-17-acetoxy-3-oxo-1,2,3,4,5-tetradehydroestrane" C22H32O3 356 590 6.37% w9n11 575279 met_523 9304 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.18363538 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met523 9.108225108 0.16758243 -1.01630962 -0.924476655 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.37173465 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.246974358 0.969591127 0.197886007 0 0 0 0 C13H7N3O 2.475610818 black 0.210971698 -1.255579027 -0.203504801 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.018380955 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 34666 1 11 593 2.001 80.996735 101 " 1,3,5-Triazine" C3H3N3 951 999 14.30% 290-87-9 w9n11 3404 " 1,3,5-Triazine" C3H3N3 951 999 14.30% 290-87-9 mainlib 49976 " 1,3,5-Triazine (CAS)" C3H3N3 936 984 14.30% 290-87-9 w9n11 3406 met_822 500486 464189 393171 279724 222107 204690 303864 298494 255994 309659 274724 468333 339483 308687 301420 395847 313113 331518 18.93297019 18.82435281 18.58479739 18.09364452 17.76089534 17.6430811 18.21306624 18.18734241 17.96575047 18.24032085 18.06762342 18.83717517 18.37297981 18.2357852 18.20141562 18.59458339 18.25632388 18.33872768 met822 17.59307359 0.007333808 1.454794566 1.373643596 1.659330935 1.738129899 1.752119585 1.655685885 17.83254032 18.7807068 18.12205304 18.38170648 18.27006021 18.39654498 0 0 0 0 0 0 18.3902143 0.969675504 0.048467697 0 0 1 1 C3H3N3 40.47812844 black -1.418631617 -0.430933754 -1.266897303 0.236587641 0.320998702 0.330639259 -0.929047357 -0.899620229 0.098525495 0.225471696 0.243575501 0.225013509 -0.912222436 -0.902007961 -0.914764625 0.146870291 0.205173782 0.332498203 12964 1 41 8576 28.785 85.028389 -804 (R)-Dihydro-5-(hydroxymethyl)-2(3H)-furanone C5H8O3 743 984 14.10% w9n11 21926 (S)-(+)-?-Hydroxymethyl-?-butyrolactone C5H8O3 734 981 10.20% w9n11 21921 (S)-4-Hexanolide C6H10O2 728 939 8.03% w9n11 20043 met_209 135231 73010 78607 14400 19087 13445 10630 8960 8838 19893 15438 11496 17306 21116 17730 14999 18367 14336 17.04506638 16.15580646 16.26237017 13.81378119 14.22030274 13.71478213 13.37585398 13.12928302 13.10950422 14.27997324 13.91419824 13.48884435 14.07898469 14.36604895 14.11390492 13.8725787 14.16482838 13.80735492 met209 16.3982684 0.011768663 0.363561029 0.746954133 0.280998647 0.576183409 0.477295774 0.426689112 13.91628869 16.48774767 13.2048804 13.89433861 14.18631285 13.948254 0 1 1 0 0 2 14.34430671 0.970161122 0.048467697 0 0 1 1 C5H8O3 2.953913114 black -1.121542949 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 42168 1 50 1590 5.346 153.020233 -190 N3-Allyl-2-thiouracil C7H8N2OS 866 866 60.10% w9n11 102590 " 2-Ethyl-3-(n-butyl)penta-3,4-dienoic acid" C11H18O2 829 829 14.60% w9n11 137014 (E)-2-[(Trimethylsilyl)methylene]cyclopentanone C9H16OSi 821 821 10.90% w9n11 103750 met_933 917843 716534 884315 401005 371763 446071 573970 545103 536697 362131 631697 614420 597769 516942 470056 546733 669611 686615 19.80788787 19.45067564 19.75420083 18.6132607 18.50402367 18.76691383 19.13061581 19.05616933 19.0337483 18.46615216 19.2688732 19.22886565 19.18922856 18.9796429 18.84247312 19.06047693 19.3529637 19.38914185 met933 13.21212121 0.039788423 1.676328452 1.618239944 1.925913272 1.946866119 1.92252645 1.896015735 18.62806607 19.67092145 19.07351115 18.98796367 19.00378152 19.26752749 0 0 0 0 0 0 19.20074106 0.970174329 0.081686838 0 0 1 1 C7H8N2OS 28.62331332 black 0.554258876 0.412082109 0.434946312 0.302263455 0.299101393 0.16437656 0.324758741 0.37255685 0.275529434 0.652220254 0.210500468 0.464948964 0.267885394 0.308315184 0.319344854 0.410458833 0.397626486 0.30502507 25265 1 61 13934 46.762001 58.070107 -168 " 2-(4-Methylphenylamino)-5,8-dimethoxythiochroman-4-one 1,1-Dioxide" C18H17NO5S 872 872 68.10% w9n11 605374 " [3-(t-Butyldimethylsilyloxy)propyl]-2,5-dimethoxy-3,4,6-trimethylbenzene" C20H36O3Si 835 835 16.60% w9n11 591431 " 3-Octyl-2,4,5-trimethoxyaniline" C17H29NO3 810 810 5.05% w9n11 451503 met_489 8729 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.09160067 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met489 9.108225108 0.16758243 -1.01630962 -0.932969677 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.34105641 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.24083871 0.970234907 0.197886007 0 0 0 0 C18H17NO5S 1.241822543 black -1.418631617 -1.255579027 -1.266897303 0.190703225 0.247105128 0.497321328 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 19860 1 58 10551 35.410999 68.057915 -1323 " 4?-TRIFLUOROMETHYLSULFONYLOXYTETRACYCLO[4.3.0(2,9).0(3,5)]UNDECANE" C12H15F3O3S 492 730 41.90% 63750-21-0 w9n11 452634 2-Isopropyl-5-methylbicyclo[4.4.0]dec-4-en-10-one C14H22O 476 767 24.10% w9n11 199455 2-(1-Cyclopentenyl)-3-heptyn-2-ol C12H18O 459 651 13.20% w9n11 127181 met_340 2236 1485 1154 635 500 500 500 778 500 500 500 500 500 504 500 500 500 615 11.12670447 10.53624722 10.17242751 9.310612782 8.965784285 8.965784285 8.965784285 9.603626345 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.977279923 8.965784285 8.965784285 8.965784285 9.2644426 met340 8.502164502 0.203571711 -0.984277982 -0.862796374 -0.848447222 -0.908569128 -0.920334869 -0.922360851 9.080727117 10.61179307 9.178398305 8.965784285 8.969616164 9.065337057 0 0 1 1 1 3 9.358185775 0.970351234 0.232286036 0 0 0 0 C12H15F3O3S 1.921942812 black -1.418631617 -1.255579027 -1.266897303 0.077995255 -0.064073267 0.270470343 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 27420 0.999999 61 15173 50.918999 199.164246 -253 " Methyl cis-3-[(Z)-2-Chloro-2-((4-fluorophenyl)ethenyl]-2,2-dimethylcyclopropanecarboxylate" C15H16ClFO2 720 834 86.50% 133575-10-7 w9n11 414746 " N-[2'-(5""-Bromo-3""-indolyl)ethyl]acetaldimine N-oxide" C12H13BrN2O 648 888 12.10% 131653-86-6 w9n11 408090 3-(5-Bromoindol-3-yl)-N-methylsuccinimide C13H11BrN2O2 546 716 0.86% w9n11 479941 met_567 3938 1085 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.9432474 10.08347933 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met567 9.974025974 0.125750112 -1.01630962 -0.939265597 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.330837 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.238794828 0.97044955 0.173206 0 0 0 0 C15H16ClFO2 3.911393584 black 0.628973285 0.490091294 0.438473569 -0.769865298 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 42526 0.870937 129 11690 39.233002 141.000671 -762 " Benzenesulfonamide, N-butyl- (CAS)" C10H15NO2S 706 876 47.40% 3622-84-2 w9n11 217362 " Benzenesulfonamide, N-butyl- (CAS)" C10H15NO2S 703 897 47.40% 3622-84-2 w9n11 217363 " Benzenesulfonamide, N-butyl- (CAS)" C10H15NO2S 688 853 47.40% 3622-84-2 w9n11 217364 met_941 244399 230331 242726 36852 47240 29298 27771 32885 25740 109953 38410 19719 33804 28526 32153 48080 32372 32287 17.89887886 17.81334907 17.88896913 15.1694553 15.52772134 14.83851456 14.76129151 15.00514205 14.65172443 16.74652744 15.22919434 14.26729877 15.04490635 14.79998984 14.97266573 15.55314928 14.98245888 14.97866578 met941 11.2034632 0.082288057 0.715422996 1.123791552 0.729471719 0.79017105 0.908037375 0.764872604 15.17856374 17.86706568 14.80605266 15.41434019 14.93918731 15.17142464 0 1 0 1 1 3 15.6396141 0.970520349 0.136810205 0 0 0 0 C10H15NO2S 3.593930207 black -0.613031311 -0.481705994 -0.455444628 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.787031611 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 11734 1 14 12044 40.419998 77.038574 -342 (S)-1-Phenylethyl 1-13C-acetate C10H12O2 690 776 88.80% w9n11 94943 (S)-3-(methylamino)-1-phenyl-1-propanol C10H15NO 592 717 6.84% w9n11 97236 1-PHENYLETHYL ACETATE C10H12O2 559 591 1.79% w9n11 94205 met_195 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8385 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.03359507 8.965784285 met195 13.09090909 0.041614805 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.575523789 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.32172121 0 0 0 0 0 0 9.23697167 0.970641094 0.084794076 0 0 1 1 C10H12O2 1.90595195 black 2.471896249 2.504181807 2.625000024 2.394587982 2.833641744 2.740474272 2.532847443 2.984086682 2.950174264 3.004141992 2.932257113 3.093374959 3.004865365 3.115134323 3.060811952 2.894724573 2.870954901 2.825652219 16515 1 106 11878 39.862999 126.046761 -140 " naphthalene-1,2-dicarboxylic acid" C12H8O4 719 947 93.50% 2088-87-1 w9n11 225209 Naphthalic anhydride C12H6O3 525 552 1.32% 81-84-5 replib 24250 Naphthalic anhydride C12H6O3 525 552 1.32% 81-84-5 w9n11 176884 met_277 30978 19377 16092 9407 9494 9619 13757 11319 10214 12124 11200 9398 12047 11351 11837 9968 9395 9863 14.91895638 14.24205761 13.97405602 13.19951899 13.21280033 13.2316712 13.74787827 13.46645889 13.31826034 13.56557814 13.45121111 13.19813805 13.5563863 13.47053178 13.53101587 13.28308835 13.19767745 13.26781082 met277 17.8008658 0.006749596 0.167791016 0.168745496 0.366971838 0.386174295 0.338656893 0.233675526 13.21466351 14.37835667 13.51086583 13.40497577 13.51931132 13.24952554 0 0 0 0 0 0 13.61260703 0.970766546 0.048467697 0 0 1 1 C12H8O4 3.16199895 black 0.133630517 -1.255579027 0.09007889 0.042220385 0.099083839 0.064339751 0.175751566 0.192925878 0.194840944 0.222334055 0.223515939 0.154600688 0.239668295 0.257836811 0.268438754 0.218107529 0.219115404 0.192320757 24651 1 21 15932 53.464996 122.041786 -817 " 1,2-Bis(2-iodoethoxy)ethane" C6H12I2O2 503 977 67.80% 36839-55-1 w9n11 625324 1-(1-Naphthyl)propionic acid C13H12O2 442 860 11.80% w9n11 182677 " N,N-dimethyl-1-(4-methylazulenyl)methylamine" C14H17N 436 847 9.28% w9n11 179857 met_482 3683 500 1100 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.84666568 8.965784285 10.10328781 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met482 9.800865801 0.133292375 -1.01630962 -0.942795699 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.30524592 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.233676613 0.970987469 0.181063828 0 0 0 0 C6H12I2O2 2.282648371 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.216949689 0.122091043 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30325 1 99 15025 50.422001 131.078903 -143 " 2,5,6,8-Tetramethoxy-7-methyl-4-phenylquinoline" C20H21NO4 793 793 43.50% w9n11 563078 " 1,7-Dimethyl-4-phenyl-5,6,8-trimethoxy-2(1H)-quinolinone" C20H21NO4 771 771 17.20% w9n11 563079 " 1,3,9,10-tetramethoxypyrrolo[3,2,1-de]phenanthridin-7-one" C19H17NO5 761 761 12.10% w9n11 562760 met_681 500 500 2033 500 500 500 500 500 500 500 500 500 500 500 899 500 500 1108 8.965784285 8.965784285 10.9893945 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.812177306 8.965784285 8.965784285 10.11374217 met681 7.393939394 0.285946296 -1.01630962 -1.12680637 -0.907767027 -0.829184089 -0.920334869 -0.84448397 8.965784285 9.640321023 8.965784285 8.965784285 9.247915292 9.348436912 0 0 0 0 0 0 9.233648359 0.97099044 0.31726283 0 0 0 0 C20H21NO4 2.599637071 black -0.674864642 -0.647889059 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.455957406 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47184 1 29 6763 22.702 281.051025 -359 " 2-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one" C16H11NO2S 837 904 21.90% 70453-75-7 w9n11 412332 " Cyclotetrasiloxane, octamethyl- (CAS)" C8H24O4Si4 826 889 15.00% 556-67-2 w9n11 452324 " 9-(Methylthio)-8H-acenaphtho[1,2-c]pyrrole-7-carboxylic Acid" C16H11NO2S 821 888 12.10% w9n11 412343 met_1039 41425 27598 31607 14514 12435 19738 15891 15530 17338 51658 15113 18860 16718 12117 9740 22808 22403 18426 15.33821408 14.7522761 14.94795649 13.82515755 13.60211889 14.26868819 13.95592229 13.92277021 14.08164987 15.65670417 13.88350245 14.20304206 14.02911465 13.56474493 13.24970606 14.47725232 14.45140432 14.1694553 met1039 12.20779221 0.057490549 0.35812044 0.342882954 0.49966605 0.412924689 0.673738105 0.542227116 13.89865488 15.01281555 13.98678079 14.58108289 13.61452188 14.36603731 0 0 0 1 0 1 14.31224769 0.971102177 0.106894948 0 0 0 0 C16H11NO2S 12.38001167 black 0.345524059 0.292520505 0.390604297 0.322894279 0.277283194 0.474183847 0.492969034 0.483390355 0.522638762 0.952187501 0.473089477 0.595937337 0.518254804 0.413248909 0.307270355 0.593145095 0.569175954 0.464360299 18712 1 147 11261 37.792999 55.054405 -1421 " 2H-Pyran, 2,2'-[1,10-decanediylbis(oxy)]bis[tetrahydro-" C20H38O4 599 702 13.40% 56599-49-6 mainlib 54853 " 2H-Pyran, 2,2'-[1,10-decanediylbis(oxy)]bis[tetrahydro-" C20H38O4 599 702 13.40% 56599-49-6 w9n11 570175 Vinyl lauryl ether C14H28O 589 713 9.44% 765-14-0 mainlib 7672 met_319 215824 203130 192552 28862 27977 21483 22717 16355 20574 32377 25291 11942 15708 23569 33097 27620 27591 23045 17.71949578 17.6320438 17.55488858 14.81688365 14.77195365 14.39090785 14.47148471 13.99744414 14.32853469 14.98268169 14.62633646 13.54375685 13.93921188 14.52460293 15.01441283 14.7534257 14.75191013 14.49216615 met319 9.316017316 0.156569929 0.570742771 1.060214397 0.578381811 0.663762165 0.615249832 0.625027377 14.65991505 17.63547605 14.26582118 14.38425834 14.49274255 14.66583399 0 1 1 1 0 3 15.08882642 0.971574239 0.197886007 0 0 0 0 C20H38O4 1.456735545 black -0.197326385 -0.247649382 -0.216921433 -0.362015986 -0.254778376 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.252946204 -0.89416719 -0.309865382 -0.912222436 -0.253258352 -0.914764625 -0.277934758 -0.837274866 -0.477474813 33401 1 40 9003 30.216999 57.070057 -122 PENTADECANE C15H32 903 908 15.40% 629-62-9 w9n11 216740 Nonadecane C19H40 900 903 13.60% 629-92-5 replib 6141 Nonadecane C19H40 900 903 13.60% 629-92-5 w9n11 377286 met_803 92443 92194 54097 76094 84621 72647 78195 85875 91125 67547 84955 81025 91724 96464 100213 3.54E+06 80594 89806 16.49627646 16.49238524 15.72326097 16.21549508 16.36872811 16.1486156 16.25478874 16.38995057 16.47555929 16.04360408 16.37441124 16.3060795 16.48501165 16.55770301 16.61271015 21.75531793 16.29838482 16.45452422 met803 15.96536797 0.013941064 1.012214133 0.676536221 1.168546811 1.249298767 1.143454593 1.595361521 16.2442796 16.23730756 16.37343287 16.24136494 16.55180827 18.16940899 1 0 1 0 0 2 16.71466452 0.97185795 0.048467697 0 0 1 1 C15H32 1.888673888 black 0.940554569 1.026923321 0.817400086 1.361296877 1.351296841 1.360074784 1.607100399 1.617452426 1.723258289 1.413140796 1.597055139 1.674210227 1.729959286 1.717812815 1.695060446 1.080574194 1.1621551 1.262181071 6739 1 28 9414 31.596001 121.061234 -471 " (3R,5R)-3-[[(tert-butyldimethylsilyl)oxy]methyl]-1,4,4,5-tetramethylcyclopentene" C16H32OSi 704 705 80.30% 127255-43-0 w9n11 376280 " 3-[(Phenylmethoxy)methyl]-1,4,4,5-tetramethylcyclopentene" C17H22O 642 643 13.70% w9n11 302735 " 3,6-dimethyl-pyrro[1,2-e]imidazole" C8H12N2 603 604 3.23% 123845-12-5 w9n11 43874 met_82 4237 3033 2711 2022 1233 500 500 1763 500 500 1560 1522 2108 500 500 2325 2294 1213 12.04882741 11.56652978 11.4046094 10.98156728 10.26795708 8.965784285 8.965784285 10.78381676 8.965784285 8.965784285 10.60733031 10.57175264 11.04165915 8.965784285 8.965784285 11.183015 11.16364968 10.24436384 met82 5.696969697 0.457976904 -0.707506873 -0.572021114 -0.7386886 -0.714174982 -0.613826913 -0.425075134 10.07176955 11.6733222 9.57179511 10.04828908 9.657742574 10.86367617 0 1 1 1 0 3 10.36296503 0.971900371 0.492018794 0 0 0 0 C16H32OSi 3.831536592 black 1.36250108 1.276274074 1.305114818 1.300040449 1.269364981 1.382075262 1.642335648 1.622086178 1.605167377 1.645684557 1.64413559 1.785168132 1.675390847 1.656202652 1.700733931 1.614701514 1.60711583 1.584826987 45593 1 9 4637 15.569 207.032303 -283 2-Naphthalene-sulfonic acid C10H8O3S 855 946 23.70% w9n11 202538 " (3R)-3-Phenyl-2,3-dihydro-1H-isoindol-1-one" C14H11NO 846 917 17.20% w9n11 207250 " (3S)-3-Phenyl-2,3-dihydro-1H-isoindol-1-one" C14H11NO 833 903 11.10% w9n11 207251 met_996 20686 15244 19917 10320 9761 18165 13600 13184 14975 46910 14512 15177 14772 9861 8549 21327 18862 13848 14.33636708 13.89595389 14.28171274 13.33315535 13.25281324 14.14887375 13.73131903 13.68650053 13.87026838 15.51760788 13.82495874 13.88959902 13.85057755 13.26751824 13.06153996 14.38039342 14.20319504 13.75739001 met996 13.02164502 0.042693507 0.268734322 0.112533134 0.43683807 0.34988467 0.624983836 0.472642657 13.57828078 14.17134457 13.76269598 14.41072188 13.39321192 14.11365949 0 0 0 1 0 1 13.97032677 0.971937236 0.085703262 0 0 1 1 C10H8O3S 13.29772644 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 42101 1 31 7144 23.980001 135.013672 155 Thienylacrylonitrile C7H5NS 930 950 62.00% w9n11 42262 Benz[d]isothiazole C7H5NS 903 954 18.20% w9n11 42261 Benzothiazole (CAS) C7H5NS 852 912 3.67% 95-16-9 w9n11 42247 met_931 69861 37619 35315 13788 13125 9100 10555 11792 9343 24884 7853 13766 9045 9396 10030 14456 14561 12333 16.09219967 15.19917388 15.10799348 13.75112558 13.6800298 13.15165083 13.36563896 13.52552081 13.18967015 14.60293079 12.93902818 13.74882179 13.14290479 13.197831 13.29203399 13.81938079 13.82982182 13.59023616 met931 12.03463203 0.061200651 0.255247136 0.467095766 0.324281675 0.298515144 0.442556562 0.371036796 13.52760207 15.46645568 13.36027664 13.76359359 13.21092326 13.74647959 0 1 0 1 0 2 13.90954575 0.972540895 0.11244323 0 0 0 0 C7H5NS 5.630261317 black 0.469536345 0.469668631 0.464017095 0.618373001 0.644849164 -0.996562187 0.735640839 0.708162621 -0.345793971 0.788409569 0.698876713 0.817920798 -0.912222436 0.908960463 0.835217068 0.709376129 -0.944790729 0.661152329 1029 1 15 1303 4.383 57.070034 102 " Benzene, 1,2-difluoro-4-(trifluoromethyl)-" C7H3F5 806 806 86.40% 32137-19-2 mainlib 169240 " Benzene, 1,2-difluoro-4-(trifluoromethyl)-" C7H3F5 806 806 86.40% 32137-19-2 w9n11 134566 " 5-ETHYL-4,6-DIMETHYL-2-(METHYLTHIO)PYRIMIDINE" C9H14N2S 734 734 12.00% 65641-64-7 w9n11 135485 met_23 6915 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.75551354 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met23 9.108225108 0.16758243 -1.01630962 -0.963984013 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.22902737 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.218432901 0.972593106 0.197886007 0 0 0 0 C7H3F5 13.02076979 black -0.46920723 -1.255579027 -0.610187507 -0.627812059 -0.508986899 -0.507131346 -0.348564195 -0.221564994 -0.229752625 -0.902985945 -0.27771798 -0.344547461 -0.474344841 -0.266131291 -0.347548607 -0.937350513 -0.396614893 -0.319110372 11508 0.775803 206 1565 5.262 78.967728 -117 " (+-)-(3aR,7aSR)-3-Methylidenehexahydro-4H-furo[2,3-b]pyran" C8H12O2 896 898 32.20% w9n11 50564 cis-1-Formylbicyclo[3.3.0]oct-3-ene C9H12O 887 889 23.40% w9n11 44395 " 2,4-DIOXASPIRO(5.5)UNDEC-8-ENE" C9H14O2 876 877 16.00% 7092-19-5 w9n11 74967 met_188 8.50E+06 8.50E+06 8.46E+06 2.51E+06 6.96E+06 5.69E+06 2.27E+06 7.75E+06 7.53E+06 7.64E+06 6.95E+06 7.63E+06 7.46E+06 8.46E+06 7.84E+06 7.13E+06 7.26E+06 7.07E+06 23.01903141 23.01903141 23.01222623 21.25925593 22.73065588 22.43999722 21.11426087 22.88576488 22.84421843 22.86514121 22.72858155 22.86325163 22.8307442 23.01222623 22.90242222 22.76547065 22.79153812 22.75327878 met188 15.75757576 0.015116027 2.656234666 2.533692693 2.822369463 3.060270547 3.009924688 2.863777231 22.14330301 23.01676302 22.28141473 22.81899146 22.91513089 22.77009585 0 0 0 0 0 0 22.76047919 0.972883867 0.048467697 0 0 1 1 C8H12O2 15.0071699 black 0.794831728 0.929076083 0.943132444 1.010950663 -1.021077498 0.935827107 0.911947005 0.886449537 0.87169505 0.984024465 0.910803315 0.952163246 0.948922311 0.928735929 0.917515385 1.080501344 1.038986959 -0.967098111 11656 1 115 1565 5.262 78.967728 106 2-Cyclopentene-1-ethanol acetate C9H14O2 991 991 27.10% w9n11 75365 " cis-1-Methyl-1,2-divinylsuccinic anhydride" C9H10O3 991 991 27.10% w9n11 98874 2-METHYLIDEN-EXO-8-METHYL-7-OXABICYCLO(4.2.3)OCTANE C9H14O 969 969 10.70% 60251-92-5 w9n11 47626 met_193 8.50E+06 8.50E+06 8.46E+06 2.51E+06 6.96E+06 5.69E+06 2.27E+06 7.75E+06 7.53E+06 7.64E+06 6.95E+06 7.63E+06 7.46E+06 8.46E+06 7.84E+06 7.13E+06 7.26E+06 7.07E+06 23.01903141 23.01903141 23.01222623 21.25925593 22.73065588 22.43999722 21.11426087 22.88576488 22.84421843 22.86514121 22.72858155 22.86325163 22.8307442 23.01222623 22.90242222 22.76547065 22.79153812 22.75327878 met193 15.75757576 0.015116027 2.656234666 2.533692693 2.822369463 3.060270547 3.009924688 2.863777231 22.14330301 23.01676302 22.28141473 22.81899146 22.91513089 22.77009585 0 0 0 0 0 0 22.76047919 0.972883867 0.048467697 0 0 1 1 C9H14O2 15.0071699 black -0.579023752 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 2.776204674 2.889126272 -0.912222436 -0.902007961 2.858898863 2.702249112 2.684034336 2.218212632 29344 1 56 14683 49.275002 136.096039 -973 (E)-4-Diphenylphosphinoylpent-2-en-1-yl Acetate C19H21O3P 444 765 58.00% w9n11 537491 " 2-Ethyl-5,7-dihydroxy-6-(3-methylbutyl)chromone" C16H20O4 422 488 22.90% w9n11 398600 " 2,6-Dibromo-N,N,4-trimethylbenzamide" C10H11Br2NO 398 638 7.67% 128733-76-6 w9n11 514553 met_628 3956 500 500 500 500 500 500 500 500 824 500 500 500 500 500 500 500 500 11.94982671 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.686500527 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met628 10.14718615 0.118588976 -1.01630962 -1.038333308 -0.907767027 -0.909665007 -0.851948481 -0.949746451 8.965784285 9.960465093 8.965784285 9.206023032 8.965784285 8.965784285 0 0 0 0 0 0 9.212768196 0.973191129 0.1667321 0 0 0 0 C19H21O3P 2.761969223 black 0.363905067 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 43863 1 13 2047 6.879 165.871735 473 Tetrachloroethylene C2Cl4 904 934 97.40% 127-18-4 replib 25588 Tetrachloroethylene C2Cl4 904 934 97.40% 127-18-4 w9n11 92946 Tetrachloroethylene C2Cl4 900 935 97.40% 127-18-4 w9n11 92945 met_961 6658 4473 4799 4701 5232 5649 6672 7119 14594 6851 5796 6612 7137 7060 7242 4796 7522 5123 12.70087316 12.12702704 12.2285181 12.19875197 12.35314683 12.46377979 12.70390357 12.79745889 13.83308774 12.74209887 12.50084188 12.69087101 12.80110206 12.78545247 12.82217246 12.22761594 12.87690059 12.32277318 met961 16.1038961 0.013207047 -0.07640849 -0.385770936 0.253130467 0.182337035 0.123681657 0.019810619 12.33855953 12.35213943 13.1114834 12.64460392 12.802909 12.47576324 0 0 0 0 0 0 12.6773798 0.973273636 0.048467697 0 0 1 1 C2Cl4 24.11276857 black -0.787496158 -0.689551635 -0.888034968 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.866922512 -0.967098111 6416 1 11 15002 50.344997 81.070129 -388 " 1,1-Bis(2'-carboxy-5'-furfuryloxy)methane" C13H12O8 810 970 37.20% w9n11 452712 2-(5'-NITRO-3'-THIENYL)PYRIMIDINE C8H5N3O2S 807 807 32.90% 57059-17-3 w9n11 200118 2-(2'-NITRO-3'-THIENYL)PYRIMIDINE C8H5N3O2S 770 770 8.00% 65912-10-9 w9n11 200116 met_77 500 500 500 500 500 500 6264 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.6128685 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met77 16.70995671 0.010410436 -1.01630962 -1.313702649 -0.561336159 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 10.18147902 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.208923232 0.973597462 0.048467697 0 0 1 1 C13H12O8 1.610291664 black -1.418631617 1.256083012 -1.266897303 1.661805185 -1.021077498 -0.996562187 -0.929047357 -0.60599375 -0.894633495 -0.031280889 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 1.763299615 1.7587402 1.721494271 6820 0.997008 78 9579 32.150002 177.127319 -566 " 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)- (CAS)" C14H20O2 690 725 63.10% 719-22-2 w9n11 237062 " 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)-" C14H20O2 679 741 63.10% 719-22-2 replib 26638 " 2,5-Cyclohexadiene-1,4-dione, 2,6-bis(1,1-dimethylethyl)- (CAS)" C14H20O2 671 717 63.10% 719-22-2 w9n11 237066 met_85 22232 22303 25088 8294 7294 7545 6574 7231 5922 6446 5754 6872 14987 7817 10154 7409 8364 11161 14.44035012 14.44495016 14.61470984 13.01785233 12.83249448 12.88130519 12.68255574 12.81997946 12.53186878 12.65418847 12.49034951 12.74651432 13.871424 12.93239932 13.30976054 12.85506312 13.02997735 13.44617867 met85 15.54978355 0.016385697 0.08302438 0.201842552 0.133036168 0.343503475 0.119716562 0.194983432 12.91055067 14.50000337 12.67813466 12.63035077 13.37119462 13.11040638 0 1 1 0 0 2 13.25801796 0.973791913 0.049713917 0 0 1 1 C14H20O2 5.509403048 black 0.576058099 0.649205149 0.255690334 0.927504714 0.968763764 1.003565315 1.097183548 1.140529046 1.262820597 0.898186428 1.032209711 1.183482886 1.145698689 1.182088881 1.168029542 0.664198088 0.652068731 0.780895281 23299 1 22 15651 52.521999 173.070953 -973 " 3-Acetyl-1-(2,6-dichlorobenzoyl)-2,4-dimethylpyrrole" C15H13Cl2NO2 446 844 30.80% 95883-30-0 w9n11 488499 " Ethanimidamide, 2,2-dichloro-N-(trichloroethenyl)-, monohydrochloride (CAS)" C4H3Cl5N2 445 692 29.60% 40645-79-2 w9n11 333431 2-Deuteriomethyl-4-(methoxy)quinazoline C10H9DN2O 389 595 5.63% w9n11 117684 met_446 500 3117 981 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 11.60594244 9.938109326 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met446 9.593073593 0.142867886 -1.01630962 -0.988454311 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.16994535 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.206616498 0.973841398 0.191432371 0 0 0 0 C15H13Cl2NO2 3.295208794 black -0.248727615 1.808041405 1.382389412 0.835031451 0.511093882 0.266061366 0.072319714 -0.006531991 -0.11032985 -0.213206651 0.012708912 -0.91438692 0.007426713 -0.261737251 -0.25125883 0.549151011 0.206059582 0.012540165 40903 0.855032 161 11940 40.070999 149.024139 -328 4-(2-Propen-1-yloxy)benzeneamine C9H11NO 838 977 18.60% w9n11 64755 " Methyl 1,3-dihydro-2H-isobenzofuran-4-carboxylate" C10H10O3 837 914 17.90% w9n11 125616 " Benzoic acid, 4-formyl-, ethyl ester (CAS)" C10H10O3 832 909 14.40% 6287-86-1 w9n11 125503 met_908 2.45E+06 2.30E+06 2.41E+06 85766 156956 85212 105485 54387 54488 65752 85158 47168 50111 72053 125636 65981 98367 63330 21.22435032 21.13320243 21.20060172 16.38811822 17.26000065 16.37876899 16.68667834 15.73097423 15.73365092 16.00474716 16.37785445 15.52552081 15.61283971 16.13677088 16.93889039 16.00976302 16.58588678 15.95060146 met908 9.61038961 0.142047462 1.132724249 2.032584419 1.07977457 1.158052296 1.065053993 1.043769877 16.67562929 21.18605149 16.05043449 15.96937414 16.22950033 16.18208376 0 1 1 1 1 4 17.12348884 0.973845309 0.191278819 0 0 0 0 C9H11NO 3.719002339 black -0.363399782 -1.255579027 -0.880970742 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.023518278 0.058556033 -0.952450498 -0.89416719 -0.013390869 -0.03095108 0.000597424 0.008348853 -0.937350513 -0.944790729 -0.186863206 18156 1 15 15259 51.207001 133.014603 -799 " 5-[o-Methoxyphenyl]-8-(m-nitrophenyl)-1,2,7-triaza-4-thiabicyclo[3.3.0]octa-2,8(1)-diene" C16H13N5O3S 687 834 66.10% w9n11 597051 " Trisiloxane, 1,1,3,3,5,5-hexamethyl- (CAS)" C6H20O2Si3 660 794 19.40% 1189-93-1 w9n11 201881 Methyl 2-(pent-2'-enyl)-3-oxocyclopent-1-ene-1-acetate C13H18O3 627 817 5.09% w9n11 243394 met_312 500 500 500 500 500 500 500 500 500 500 500 500 500 1938 1553 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.92035286 10.60084211 8.965784285 8.965784285 8.965784285 met312 16.55411255 0.01106949 -1.01630962 -1.313702649 -0.907767027 -0.567863331 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 10.16232642 8.965784285 0 0 0 0 0 0 9.205092711 0.974002605 0.048467697 0 0 1 1 C16H13N5O3S 2.597586275 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.466896362 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30571 1 42 9869 33.123001 121.06427 -112 " (1S,1'R)-N-(2-Hydroxy-1-isopropylethyl)-o-[1'-hydroxy-1'-(p-tolyl)methyl]-N-methylbenzenesulfonamide" C20H27NO4S 762 762 57.10% w9n11 639497 " (1S,1'S)-N-(2-Hydroxy-1-isopropylethyl)-o-[1'-hydroxy-1'-(p-tolyl)methyl]-N-methylbenzenesulfonamide" C20H27NO4S 753 753 41.50% w9n11 639498 " 2,11-Dimethoxy-1,2,3,4,5,6,7,8,9,10-decahydro-7-azabenzo[1,3]benzodioxocyclodecene" C20H27NO4 592 787 1.02% w9n11 576768 met_698 6706 4979 3581 3114 500 500 500 500 500 500 500 1518 1287 500 500 1494 3155 500 12.71123677 12.2816403 11.8061468 11.60455323 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.56795608 10.32979634 8.965784285 8.965784285 10.54496443 11.62342429 8.965784285 met698 4.294372294 0.636906737 -0.771190408 -0.410035632 -0.907767027 -0.781212779 -0.766323042 -0.559078267 9.845373933 12.26634129 8.965784285 9.499841548 9.420454969 10.37805767 0 1 1 1 0 3 10.10609595 0.97420151 0.657530384 0 0 0 0 C20H27NO4S 3.654990983 black 1.23482744 1.174876181 1.235422038 0.943947914 0.947817596 1.029192521 1.056787733 1.075626032 1.056817229 1.090719939 1.061201544 1.096787397 1.14231678 1.069577552 1.101386373 1.029725793 1.006666222 0.987247685 29406 0.941612 84 14056 47.171001 273.093079 -1682 Chlorotecleaverdine C18H18ClNO5 399 478 19.30% 82202-86-6 w9n11 613351 " 2,3-Dihydro-2,2,3,3-tetramethyl-1H,4H-cyclopenta[c]benzothiopyran-2,4-dione" C16H16O2S 379 677 8.77% w9n11 387428 " Methyl ester of (.+-.)-2-cyano-2,3,4,9-tetrahydro-2-hydroxy-7-methoxy-1H-fluorene-8-carboxylic acid" C17H17NO4 376 532 7.75% 91127-20-7 w9n11 462735 met_629 500 5779 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 12.49660415 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met629 9.108225108 0.16758243 -1.01630962 -0.998827893 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.14272424 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.201172276 0.974417609 0.197886007 0 0 0 0 C18H18ClNO5 5.789427258 black 0.865142266 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 9393 1 9 3131 10.516 96.056915 -1302 " N-?-D-Ribofuranosyl-pyrimidin-6-methyl-2,4-dione" C10H14N2O6 610 797 25.10% w9n11 345389 (+)-cis-4-Pivaloyloxycyclohex-2-enol C11H18O3 601 728 18.20% w9n11 176630 1H-Imidazole-4-carboxaldehyde C4H4N2O 593 911 13.60% 3034-50-2 w9n11 7965 met_146 4892 2640 500 1515 1594 1557 1873 1825 1667 3762 1888 1840 1721 1118 1466 2126 2062 2279 12.25620869 11.36632221 8.965784285 10.56510208 10.63843591 10.60455323 10.87113518 10.83368075 10.70303839 11.87728413 10.88264305 10.84549005 10.74903138 10.12670447 10.51766939 11.05392588 11.00982862 11.15418521 met146 16.36363636 0.011929713 -0.560107237 -0.795982767 -0.392638332 -0.483497898 -0.285735999 -0.36774866 10.60269707 10.86277173 10.80261811 11.20180574 10.46446841 11.07264657 0 0 0 1 0 1 10.88086211 0.974435386 0.048467697 0 0 1 1 C10H14N2O6 9.134358596 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.027657246 -0.914764625 -0.937350513 -0.944790729 -0.967098111 17840 0.999999 32 15715 52.737 77.038574 -1032 6-Methylbenzimidazole-2-sulfonic acid C8H8N2O3S 685 874 17.80% w9n11 213357 " 5-Methyl-1,3-benzimidazole" C8H8N2 684 868 17.10% 614-97-1 w9n11 39379 4-Cyano-2-methylaniline C8H8N2 670 844 10.70% w9n11 39368 met_308 500 500 5712 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 12.47978026 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met308 9.108225108 0.16758243 -1.01630962 -0.989157553 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.13711628 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.200050683 0.974536401 0.197886007 0 0 0 0 C8H8N2O3S 1.46080691 black 0.875529556 0.891020147 0.896752877 0.991496017 0.894633861 0.795325432 0.657579489 0.605097953 0.473729683 0.768682183 0.65721161 0.527542768 0.720724814 0.716935059 0.736773572 0.924314418 0.844123129 0.941690763 46470 1 21 2012 6.762 229.034302 165 Di(phenylthio)(p-methoxyphenyl)mathane C20H18OS2 946 946 67.70% w9n11 560711 " (Z)-2-Phenyl-1-(triethylsilyl)-1,4-pentadiene" C17H26Si 907 907 16.00% w9n11 348110 1-Phenyl-3-carbamyl-2(1H)-pyridinethone C12H10N2OS 854 854 3.15% 75407-66-8 w9n11 265661 met_1011 38098 30010 35423 20681 17588 17353 19776 20251 15936 45398 16184 18060 20133 25884 21146 25310 21283 22263 15.21742764 14.8731557 15.11239878 14.33601833 14.10230382 14.08289748 14.27146303 14.30570553 13.96000193 15.47034112 13.9822806 14.14051027 14.29727454 14.65977296 14.36809717 14.62741989 14.3774139 14.44236039 met1011 15.79220779 0.01491381 0.435089532 0.357704154 0.55401849 0.648911353 0.659198062 0.574344591 14.17373987 15.06766071 14.17905683 14.531044 14.44171489 14.48239806 0 0 0 0 0 0 14.5403749 0.974785036 0.048467697 0 0 1 1 C20H18OS2 33.87079296 black 0.312085311 0.324860246 0.436166905 0.465258152 0.417355149 0.422655296 0.582887208 0.590230199 0.488938063 0.899137376 0.500552435 0.577904376 0.594014551 0.726416003 0.626303505 0.634845562 0.548755469 0.539432741 20280 1 5 13721 46.047001 149.068878 -282 " 1,2-Benzenedicarboxylic acid, diisooctyl ester (CAS)" C24H38O4 777 792 21.90% 27554-26-3 w9n11 661678 NEOCLERODANE - (Epimeric Mixture) C20H26O7 774 784 19.40% w9n11 641038 6-(iodomethyl-spiro[4.4]non-6-en-1-one C10H13IO 759 770 11.70% w9n11 396653 met_354 500 500 500 500 500 500 500 5555 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.4395712 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met354 15.79220779 0.01491381 -1.01630962 -1.313702649 -0.584702155 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 10.12371326 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.197370079 0.974820433 0.048467697 0 0 1 1 C24H38O4 3.237320016 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 0.319128269 0.500864326 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 41539 1 5 5600 18.799999 131.052109 118 (Z)-3-Phenyl-2-propenal C9H8O 951 951 31.80% 57194-69-1 w9n11 39394 4-Deuterio-3-methyl-1H-indole C9H8DN 933 933 16.40% w9n11 38306 " 1H-Inden-1-one, 2,3-dihydro- (CAS)" C9H8O 933 933 16.40% 83-33-0 w9n11 39455 met_923 500 500 647 500 1352 990 764 500 500 1717 1909 1873 2966 500 1735 1962 1481 1286 8.965784285 8.965784285 9.337621902 8.965784285 10.40087944 9.951284715 9.577428828 8.965784285 8.965784285 10.74567432 10.89860139 10.87113518 11.53430288 8.965784285 10.76071995 10.93810933 10.53235593 10.32867493 met923 15.04761905 0.019889562 -0.791239486 -1.279360528 -0.849667861 -0.497106629 -0.389166589 -0.498090269 9.772649479 9.089730157 9.169665799 10.8384703 10.42026904 10.59971339 1 1 0 0 0 2 10.02356974 0.974966976 0.053499467 0 0 1 1 C9H8O 6.970857232 black -0.241577555 -0.138216282 -0.143839259 0.091862748 0.049954742 0.157457756 0.173338005 0.196166203 0.127740076 0.753786847 0.152397715 0.309405498 0.117098677 0.13518427 0.122506019 0.277682753 0.143995564 0.115233328 18662 1 29 13774 46.224998 77.038475 -525 " Methyl ester of 7?-Bromo-1?-cyano-6?-hydroxy-7a?-methyl-5?-(2-propyl)-2,3,3a?,4,5,6,7,7a-octahydro-1H-indene-4?-carboxylic acid" C16H24BrNO3 666 919 41.40% 73540-91-7 w9n11 601131 " 1-Phenyl-4,4-bis(methoxycarbonyl)cyclopentene" C15H16O4 663 915 36.60% w9n11 352644 " 2-oxo-3-(1-methyl-1-acetoxyethyl)-4a,8-dimethyl-4,4a,5,6,8a-pentahydronaphthalene" C17H24O3 617 851 7.72% 125505-99-9 w9n11 399007 met_318 500 500 5383 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 12.39419471 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met318 9.108225108 0.16758243 -1.01630962 -0.99706205 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.10858776 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.19434498 0.975141166 0.197886007 0 0 0 0 C16H24BrNO3 1.666597692 black -0.196801256 -0.290469566 -0.23683515 -1.031289174 -0.536276365 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.823764705 -0.688950363 -0.750717746 -0.912222436 -0.705003234 -0.914764625 -0.937350513 -0.599540031 -0.967098111 39792 1 24 8427 28.285 141.014709 -285 cis-1-n-Hexyl-2-ethylcyclopropanol C11H22O 782 944 47.60% w9n11 110196 " Bicyclo[4.4.1]undeca-1,3,5,7,9-pentaene-3-carbaldehyde" C12H10O 770 931 31.70% w9n11 110345 " 4,5-Dihydrofuro[1,2-a]naphthalene" C12H10O 712 855 5.83% w9n11 110350 met_885 11230 8550 8167 4355 3841 3229 3366 3435 3232 11693 3813 3795 3223 2831 2902 4879 3969 4150 13.45507031 13.0617087 12.99559051 12.088457 11.90726625 11.65687173 11.71681946 11.74609438 11.65821148 13.5133575 11.89671082 11.88988417 11.65418847 11.46709603 11.5028318 12.25236977 11.95455985 12.01889562 met885 17.57575758 0.007384645 -0.202873391 -0.16197407 -0.139247559 -0.176801509 0.063879277 -0.090613977 11.88419833 13.17078984 11.70704178 12.4333175 11.5413721 12.07527508 0 1 0 1 0 2 12.18555926 0.975269011 0.048467697 0 0 1 1 C11H22O 4.985494396 black -1.188782142 -0.936454329 -0.97800815 -0.388267666 -0.399816079 -0.101698787 -0.929047357 -0.651563701 -0.613226363 -0.694514007 -0.89416719 -0.624345321 -0.660601085 -0.676332312 -0.914764625 -0.702759054 -0.758647513 -0.611471611 13372 1 99 11290 37.890999 57.069908 -2529 " Azocine, 1,2,3,4,7,8-hexahydro- (CAS)" C7H13N 418 723 4.61% 57502-48-4 w9n11 17123 " Bicyclo[3.2.0]heptane-2,6-diol, 5-(2-hydroxyethyl)-3,3-dimethyl-6-vinyl-, (Z)-" C13H22O3 410 436 3.44% mainlib 125668 " Bicyclo[3.2.0]heptane-2,6-diol, 5-(2-hydroxyethyl)-3,3-dimethyl-6-vinyl-, (Z)-" C13H22O3 410 436 3.44% w9n11 255508 met_212 77676 81418 74825 21107 500 500 500 500 9580 500 500 500 500 500 15255 500 500 500 16.24518129 16.31306016 16.19123275 14.36543392 8.965784285 8.965784285 8.965784285 8.965784285 13.22580994 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.89699456 8.965784285 8.965784285 8.965784285 met212 11.72294372 0.068442795 -0.514728052 0.680593845 -0.514375392 -0.440771334 -0.920334869 -0.949746451 10.7656675 16.24982473 10.38579284 8.965784285 10.60952104 8.965784285 0 1 1 1 1 4 11.03534144 0.975562701 0.120441542 0 0 0 0 C7H13N 1.506160025 black -0.378943894 -0.274404377 -0.315937239 -0.364611294 -0.231456677 -0.443069792 -0.306151146 -0.899620229 -0.894633495 -0.254594611 -0.143866979 -0.18910766 -0.912222436 -0.235163528 -0.087964173 -0.937350513 -0.944790729 -0.266329659 36235 1 12 5822 19.544998 88.051704 232 S-(Tetramethylene)-N-[2'-(dimethylamino)-1'-cyano-1'-azavin-2'-yl]sulfimide C8H14N4S 878 917 94.40% w9n11 175274 Methyl 4-hydroxybutanoate C5H10O3 743 777 3.58% 925-57-5 w9n11 23988 " 2-Octanol, acetate (CAS)" C10H20O2 681 716 0.61% 2051-50-5 w9n11 113763 met_829 34880 31480 29992 1069 89465 6462 9827 7892 9604 8329 11849 5896 500 16993 28421 13339 8639 6676 15.09011242 14.94214792 14.87229011 10.06204614 16.44903577 12.65776504 13.26253534 12.94617524 13.22941969 13.02392758 13.53247769 12.52552081 8.965784285 14.05265295 14.7946697 13.70336289 13.07664861 12.70476824 met829 2.285714286 0.891636701 0.125381493 0.329932158 0.264279103 0.129517076 0.230136263 0.209815341 13.05628231 14.96818348 13.14604342 13.02730869 12.60436898 13.16159325 0 0 1 1 0 2 13.38149956 0.975696502 0.896599429 0 0 0 0 C8H14N4S 4.505076133 black 0.560205844 0.507993845 0.558403581 0.661508705 0.636068806 0.93404537 0.856566682 0.831098225 0.869649233 1.203529423 0.847300767 0.745519849 0.914285874 0.723761407 0.772087545 0.668688952 0.71163618 0.576198428 20848 1 37 15419 51.743999 152.06218 -1709 " 2,5-Di(hydroxy)-4-(3-methylbutyl)benzene" C12H16O3 474 772 21.80% w9n11 204036 " 3,5-dimethoxy-N,N-diethylbenzylamine" C13H21NO2 461 835 14.10% 90704-70-4 w9n11 246715 " 2-Isobutyryl-4,5-dimethylcyclopent-4-ene-1,3-dione" C12H16O3 448 817 9.08% 480-52-4 w9n11 203485 met_373 500 4963 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 12.27699674 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met373 9.108225108 0.16758243 -1.01630962 -1.018412249 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.06952177 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.186531782 0.975970529 0.197886007 0 0 0 0 C12H16O3 2.938740394 black 0.950318525 0.972061742 1.032981725 -1.031289174 0.330251638 -0.996562187 0.492943163 0.368508678 0.387568121 0.57725242 0.417982892 0.412036385 0.272099365 0.399433819 0.498606145 0.63192243 0.407484277 0.432556409 30847 0.996853 42 14662 49.203999 77.038483 -1919 " 2,2-Diethoxy-2-phenyl-3-p-tolyl-2,3-dihydro-1,3,2-benzoxazaphosphole" C23H26NO3P 372 551 27.60% 87671-57-6 w9n11 668634 1-(1-Cyclopentenyl)-1-phenylheptan-1-ol C18H26O 367 546 22.20% w9n11 348272 " spiro[3-Oxobenzo[b]thiophene-2,1'-bicyclo[4.1.0]heptane] 1,1-dioxide" C14H14O3S 356 601 15.30% w9n11 357578 met_722 500 500 4958 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 12.27554256 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met722 9.108225108 0.16758243 -1.01630962 -1.008020507 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.06903704 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.186434836 0.975980829 0.197886007 0 0 0 0 C23H26NO3P 1.565695565 black -1.418631617 -1.255579027 0.35924257 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 8372 1 11 5856 19.659 101.059502 -779 " 3-Acetyl-methylglucoheptopyranoside - 2,4,6,7-Methyl Ether" C14H24O8 700 744 42.00% w9n11 516718 " 2-Methyl-5-(1,1-dimethylethylthio)-2-pentanol" C10H22OS 670 860 11.70% w9n11 154863 " Butanoic acid, 3,3-dimethyl-2-(1-methylethyl)-, methyl ester" C10H20O2 670 677 11.70% 54461-01-7 mainlib 74065 met_128 11902 10342 9997 500 30664 2322 3156 2859 3427 2915 3874 500 1846 6311 10110 5058 3488 2510 13.5389164 13.33622759 13.28727951 8.965784285 14.90425828 11.18115226 11.62388149 11.4812949 11.74273048 11.50928017 11.91960824 8.965784285 10.85018684 12.62365291 13.30349538 12.30435132 11.76818432 11.29347165 met128 3.601731602 0.730389227 -0.257163437 -0.10281563 -0.164897251 0.028957921 -0.405243677 -0.169466215 11.68373161 13.3874745 11.61596896 10.79822423 12.25911171 11.7886691 0 1 1 0 0 2 11.9698897 0.976093506 0.744818365 0 0 0 0 C14H24O8 5.140622717 black 1.151538108 0.978209517 1.389053403 -1.031289174 -0.645426766 -0.996562187 1.452926143 1.469349121 1.471009754 1.404765196 1.449623222 1.501056166 1.454742299 1.337624312 1.253472566 1.439219745 1.443239406 1.343165646 47745 1 158 12112 40.647999 281.051453 -937 " Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl-" C16H50O7Si8 656 698 13.80% 19095-24-0 mainlib 43294 " Octasiloxane, 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-hexadecamethyl-" C16H50O7Si8 656 698 13.80% 19095-24-0 w9n11 795198 " 1,1,3,3,5,5,7,7,9,9,11,11,13,13,15,15-HEXADECAMETHYL-OCTASILOXANE" C16H50O7Si8 656 698 13.80% 19095-24-0 w9n11 795199 met_1070 75929 67649 80829 28296 28296 31323 33756 28077 35194 45940 35927 20137 30751 32518 23449 35927 32852 33173 16.21236339 16.04578099 16.30258538 14.7883105 14.7883105 14.93493477 15.04285634 14.77710117 15.10304187 15.48746324 15.13278085 14.29756115 14.90834571 14.98895091 14.51723878 15.13278085 15.00369358 15.01772187 met1070 9.593073593 0.142867886 0.619910225 0.664014004 0.77668601 0.752019319 0.782542779 0.731496267 14.83718526 16.18690992 14.97433313 14.97260174 14.80484513 15.05139877 0 0 0 1 0 1 15.19801774 0.976257925 0.191432371 0 0 0 0 C16H50O7Si8 6.914275239 black 0.587525229 0.638580669 0.765936113 0.591300452 0.609464691 0.658965532 0.802707567 0.721750678 0.805599784 0.904011359 0.820422155 0.623194823 0.766652584 0.820557612 0.668847761 0.77518072 0.721601303 0.697706779 25587 1 104 12901 43.296001 56.06205 229 " 6-Methoxy-1-benzoyl-3,4-dihydroisoquinoline" C17H17NO2 927 945 74.50% w9n11 373226 " 5-Cyano-6-(2-thienyl)-3-(2-pyridyl)-1,2,4-triazine" C13H7N5S 897 912 20.70% w9n11 366065 " 12b?-Methyl-3a?,5,6,6a?,7,9,10,11,12,12a?,12b,12c?-dodecahydro-2H,4H-[1,3]benzodioxino[4,4a,5-ab]quinolizin-2-one" C15H23NO3 839 851 3.81% 82741-90-0 w9n11 366761 met_499 549899 330738 297838 11838 27158 15431 13143 76869 40493 35361 500 37765 13272 500 500 29782 25956 27662 19.06880714 18.33532929 18.18416831 13.53113774 14.72908962 13.91354394 13.682007 16.23011428 15.30538491 15.10987145 8.965784285 15.20476217 13.69609817 8.965784285 8.965784285 14.86215302 14.66378045 14.75561785 met499 13.2987013 0.038530299 0.403174819 1.305566881 0.801237734 -0.464200207 0.262390991 0.651141375 14.05792377 18.52943491 15.07250206 13.09347263 10.54255558 14.76051711 0 0 1 1 0 2 14.39969646 0.976265285 0.079765307 0 0 1 1 C17H17NO2 1.294855153 black 1.151153483 1.092698521 1.159914862 1.201135891 1.224849677 1.257105247 1.253802264 1.217979018 1.154743479 1.388992858 1.236395331 1.203008033 1.313444071 1.263767278 1.245665513 1.378724958 1.35300003 1.319079794 21409 1 20 15875 53.273998 51.022842 -1132 " tert butyl 1,6,8-tri-tert-butyl-3,4-(tetrachlorobenzo)-2,5-dioxabicyclo[4.2.0]octa-3,7-diene-7-carboxylate" C27H36Cl4O4 440 528 37.50% 97733-00-1 w9n11 792040 " N,N'-dimethyl-P-phenylphosphonic diamide" C8H13N2OP 437 750 33.10% 14360-84-0 w9n11 139940 " 1,N2-etheno-5,6,7,8-tetrahydro-5-deaza-5-thiaipterin" C8H8N4OS 406 487 9.03% w9n11 202078 met_395 4746 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 12.21249639 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met395 9.108225108 0.16758243 -1.01630962 -1.014093982 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.04802165 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.182231758 0.976427575 0.197886007 0 0 0 0 C27H36Cl4O4 0.957743813 black -0.423774498 -0.640289653 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.39010827 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 45182 1 59 1602 5.386 233.009705 -301 2-[(2'-Thiazolyl)amino]benzothiazole C10H7N3S2 846 948 14.60% w9n11 273681 6-Chloro-N-phenyl-O-anisidine C13H12ClNO 843 843 12.90% w9n11 274321 4-Chloro-N-phenyl-O-anisidine C13H12ClNO 843 843 12.90% w9n11 274323 met_987 183650 262837 239174 217835 145368 130764 336279 305872 237980 70476 153961 132855 283930 324597 311414 158173 209407 240358 17.48659937 18.00380885 17.86770104 17.73287625 17.1493502 16.99660589 18.35929916 18.22256852 17.86048081 16.10484442 17.23220542 17.019493 18.11517577 18.30829014 18.24847428 17.27114383 17.67595014 17.8748253 met987 17.74891775 0.006891274 1.304430442 1.100766864 1.666776314 1.725238445 1.29734027 1.437252788 17.29294411 17.78603642 18.1474495 16.78551428 18.22398006 17.60730642 0 0 1 0 0 1 17.71005734 0.976447664 0.048467697 0 0 1 1 C10H7N3S2 43.26210639 black 0.871612644 0.80082028 0.998202515 0.892579546 0.782407024 0.963658093 1.218479836 1.174723453 1.26191518 1.144691449 1.276786198 1.193590826 1.332943943 1.283815158 1.171200362 1.085959439 1.121387879 1.082668523 29223 1 79 13994 46.963001 114.120087 -1187 " (1rs,2sr)-2-(di-o-tolylphosphinoyl)-1-phenyl-1-pentanol" C25H29O2P 628 733 17.20% 101315-72-4 w9n11 664894 " (1rs,2rs)-2-(di-o-tolylphosphinoyl)-1-phenyl-1-pentanol" C25H29O2P 620 725 12.80% 101315-71-3 w9n11 664895 " Spongia-13(16),14-diene" C20H30O 611 735 9.30% 74804-03-8 w9n11 428404 met_622 1166 1930 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 10.18735207 10.91438513 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met622 9.108225108 0.16758243 -1.01630962 -1.027201445 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 10.02250716 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.17712886 0.976970512 0.197886007 0 0 0 0 C25H29O2P 2.429999884 black 1.155995709 1.182784138 1.015219475 1.50132648 1.510994682 1.472465694 1.594398669 1.626326443 1.674945235 1.390606105 1.595399395 1.670663011 1.596555 1.670858171 1.680870144 1.312633167 1.290789556 1.403796258 7983 0.999999 142 12683 42.563999 223.131485 -1176 10-?-Hydroxyginsenol C15H26O2 386 579 46.10% w9n11 290546 1-Cyclohexylidene-2-propenyl Phenyl Sulfide C15H18S 361 696 14.00% w9n11 267530 " 1-(3'-Hydroxypropyl)-2,5-dimethoxy-3,4,6-trimethylbenzene" C14H22O3 319 373 3.15% w9n11 289696 met_117 19814 13020 500 5957 500 500 972 500 2873 4430 500 623 500 1310 4107 500 500 500 14.27423254 13.66844183 8.965784285 12.54037024 8.965784285 8.965784285 9.924812504 8.965784285 11.48834228 12.11309098 8.965784285 9.283088353 8.965784285 10.3553511 12.00386923 8.965784285 8.965784285 8.965784285 met117 5.402597403 0.493306409 -0.684260959 -0.404457662 -0.583725064 -0.488315404 -0.59119585 -0.949746451 10.15731294 12.30281955 10.12631302 10.12065454 10.4416682 8.965784285 0 1 1 0 1 3 10.39144792 0.977468493 0.527361093 0 0 0 0 C15H26O2 5.242258487 black 0.912713649 0.639805415 0.678956391 1.197217011 1.294530298 1.212358219 1.354782051 1.420485014 1.4443341 1.068423685 1.332766111 1.440907309 1.308517985 1.55670645 1.436841927 0.627223184 0.918208604 1.263353538 32272 1 37 922 3.104 132.018387 -105 (+)-1-deoxynojirimycin C6H13NO4 974 974 9.95% 19130-96-2 w9n11 91948 " 1,5-Dideoxy-1,5-imino-D-allitol" C6H13NO4 974 974 9.95% w9n11 91956 " 1,5-Dideoxy-1,5-imino-D-mannitol" C6H13NO4 974 974 9.95% w9n11 91958 met_775 559805 393337 448429 125766 193305 175099 139201 130305 125199 746241 134531 407285 216499 107856 120320 242362 122344 114862 19.09456485 18.58540638 18.77452005 16.94038243 17.56051943 17.41781132 17.08681005 16.99153292 16.93386351 19.5092821 17.03757913 18.63567916 17.72400084 16.71874691 16.87651695 17.88680399 16.90058382 16.80954206 met775 7.307359307 0.293355614 1.308135885 1.384769043 1.345848904 1.406414193 1.757698027 1.325228682 17.30623772 18.81816376 17.00406883 18.39418013 17.10642156 17.19897663 0 1 0 1 1 3 17.70436218 0.977512635 0.324156459 0 0 0 0 C6H13NO4 42.53169684 black -1.418631617 -1.255579027 -1.266897303 -0.453368342 -1.021077498 -0.304529809 0.089102374 0.277429514 0.001860009 -0.952450498 0.49841531 0.812018051 -0.277316201 0.06365687 0.446557677 0.322727951 0.407777606 0.489702749 44599 1 13 962 3.239 182.014847 191 " 6-Chloro-1,1-dimethylindan" C11H13Cl 881 881 52.40% 84648-12-4 w9n11 131120 " Benzene, 1,2-difluoro-4-(trifluoromethyl)-" C7H3F5 859 859 20.70% 32137-19-2 mainlib 169240 " Benzene, 1,2-difluoro-4-(trifluoromethyl)-" C7H3F5 859 859 20.70% 32137-19-2 w9n11 134566 met_977 13938 7443 7580 3386 5279 4688 4180 3870 2827 17066 3271 11920 5602 2946 3285 5963 3168 2976 13.76673594 12.86166852 12.88798213 11.72536626 12.36604895 12.19475685 12.02928723 11.91811785 11.46505617 14.05883733 11.67551604 13.54109662 12.45172627 11.52454172 11.68167766 12.54182262 11.62935662 11.53915881 met977 4.692640693 0.58379405 -0.144048554 -0.160991215 -0.111405323 -0.079213295 0.253864668 -0.137728068 12.09539069 13.17212886 11.80415375 13.09181666 11.88598188 11.90344602 0 1 0 1 1 3 12.37150543 0.977681395 0.616195473 0 0 0 0 C11H13Cl 56.19476598 black 1.209390665 1.292806476 1.384994999 1.557151146 1.650375972 1.660874832 1.777797742 1.720138723 1.653952774 1.550596904 1.587986345 1.513091465 1.617092918 1.697047713 1.703332764 1.615473012 1.731212694 1.682880502 9248 1 13 12618 42.346001 161.097916 226 (E)-N-(2-Butenyl)-N-methylaniline C11H15N 865 865 95.40% 36193-84-7 w9n11 89055 2-(3'-butenyl)-N-methylaniline C11H15N 689 689 1.87% w9n11 89040 " N-Allyl-2,6-dimethylaniline" C11H15N 687 687 1.72% 74248-47-8 w9n11 88996 met_144 500 500 500 500 500 500 500 500 500 500 500 500 500 4162 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.02306125 8.965784285 8.965784285 8.965784285 8.965784285 met144 15.72294372 0.015320875 -1.01630962 -1.313702649 -0.907767027 -0.618214769 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 9.984876606 8.965784285 0 0 0 0 0 0 9.169602749 0.977772378 0.048467697 0 0 1 1 C11H15N 3.804324191 black -0.281173528 -0.268256628 -0.191228084 -1.031289174 -0.251277272 -0.194419264 -0.093188459 -0.058907111 -0.894633495 -0.057187262 -0.091033145 -0.106586722 -0.912222436 -0.902007961 -0.003616776 -0.073624687 -0.134222159 -0.23677331 46520 1 55 11602 38.937 219.138412 -124 " 2,4-Dioxo-3-methyl-6-isopropylpyrimido[2,3-b]-[1,4]pyrazine" C11H14N4O2 913 913 12.20% w9n11 276350 1-methyl-6-(1-oxoethyl)-3-oxo-4-prop-2-ylidenecyclononene C15H22O2 905 906 9.08% 125506-07-2 w9n11 278155 2-tert-Butyl-1-methyl-5-trifluoroacetylimidazole C10H13F3N2O 904 905 8.73% w9n11 276017 met_1014 80813 103586 100292 46266 59796 57498 104219 73378 66932 54989 50902 40903 64008 77031 77466 45038 50557 96450 16.30229977 16.66046951 16.61384701 15.49766475 15.86776136 15.81122415 16.66925879 16.16305996 16.0304085 15.74685543 15.63543472 15.31991904 15.96596461 16.23315153 16.24127563 15.45885514 15.62562324 16.55749362 met1014 16.95238095 0.009459854 0.867578628 0.755878111 1.145708272 1.134160819 0.952015479 0.960084218 15.72555009 16.52553876 16.28757575 15.56740306 16.14679726 15.88065733 0 0 1 0 0 1 16.08159443 0.977860134 0.048467697 0 0 1 1 C11H14N4O2 5.628025066 black 0.61242339 0.803032471 0.852178473 0.788979398 0.911754469 0.902002017 1.266175901 1.108436399 1.062512515 0.97784997 0.960173322 0.918023146 1.065447974 1.17638658 1.160647903 0.865729239 0.893246581 1.121276835 20546 1 6 11122 37.327003 149.995331 -328 1-[1'-(N-Methylamino)ethyl]-4-methoxybenzene C10H15NO 840 840 53.50% w9n11 97343 " Methyl 7-(2-hydroxy-2-adamantyl)-1,3,5-cycloheptatriene-2-carboxylate" C19H24O3 820 934 24.40% 91894-22-3 w9n11 466377 " (1R,7aS)-7a-Methoxyethyl-1-methyl-5,6,7,7a-tetrahydrindan-5-one" C13H20O2 797 839 8.89% 128790-30-7 w9n11 204472 met_360 500 500 500 500 500 500 500 919 500 500 500 500 500 500 661 685 500 1205 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.843921051 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.368506462 9.419960178 8.965784285 10.23481743 met360 13.33333333 0.03803761 -1.01630962 -1.313702649 -0.826099628 -0.87137139 -0.920334869 -0.791341447 8.965784285 8.965784285 9.25849654 8.965784285 9.10002501 9.540187298 0 0 0 0 0 0 9.166055484 0.978150776 0.079446569 0 0 1 1 C10H15NO 4.018413453 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47638 1 12 7164 24.046999 326.965912 -157 n-Hexadecyloxy(triethyl)silane C22H48OSi 868 910 31.90% w9n11 600476 " 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose" C15H20O6S 865 907 28.20% w9n11 536266 2-[(E)-(Methylthio)(1'-oxoacenaphthen-2'-yl)methylamino]-acetate C18H17NO3S 824 863 6.42% w9n11 534703 met_1061 11482 5253 6948 4101 3723 10195 5981 6910 6699 6299 6733 7072 8567 4472 4456 6041 6704 6706 13.48708634 12.35892587 12.76238204 12.00176003 11.8622499 13.31557415 12.546171 12.75447 12.70973004 12.6209071 12.71703375 12.78790256 13.06457437 12.12670447 12.12153352 12.56057167 12.71080643 12.71123677 met1061 11.13419913 0.084316347 -0.061783393 -0.243231667 0.130413342 0.077728781 0.141545212 0.070970755 12.39319469 12.86946475 12.67012368 12.70861447 12.43760412 12.66087162 0 0 0 0 0 0 12.66933573 0.978203985 0.137896733 0 0 0 0 C22H48OSi 13.59695287 black -0.166945691 -0.347788769 -0.214960541 -0.185240129 -0.209950299 0.20984025 0.091238774 0.157431882 0.142569371 0.088017169 0.148780101 0.187838366 0.245755715 0.001983682 -0.014553054 0.060896463 0.088791387 0.063224414 394 0.999999 20 15649 52.515999 147.089096 801 2-(Diisopropylcarbamoyl)-4-hydroxy-6-(trimethylsilyl)phenyl propionate C19H31NO4Si 943 943 99.00% w9n11 617138 t-Butyl 4-acetyl-3-(2-methoxycarbonylethyl)-5-methylpyrrole-2-carboxylate C16H23NO5 733 733 0.98% w9n11 488853 " 3-Acetyl-1-(2,6-dichlorobenzoyl)-2,4-dimethylpyrrole" C15H13Cl2NO2 471 589 0.00% 95883-30-0 w9n11 488499 met_8 500 500 3972 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 11.95564991 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met8 9.108225108 0.16758243 -1.01630962 -1.037565103 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.962406159 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.16510866 0.978251826 0.197886007 0 0 0 0 C19H31NO4Si 2.80084353 black 0.829803778 0.889587607 0.62992499 1.15369366 1.676824373 1.20438799 1.247043355 1.272033404 1.385210593 1.133434464 1.291355389 1.342481253 1.288527439 1.431587679 1.397189654 1.01617857 0.878893637 1.057801188 8102 0.839405 109 11807 39.625 105.033966 -1066 " 1,1-difluoro-3-hydroxymethyl-2,2-dimethylcyclopropane" C6H10F2O 667 976 22.50% 131262-12-9 w9n11 43223 1-Benzoyl-2-t-butyl-5-methoxymethyl-3-methyl-imidazolidin-4-one C17H24N2O3 640 764 6.62% mainlib 81948 1-Benzoyl-2-t-butyl-5-methoxymethyl-3-methyl-imidazolidin-4-one C17H24N2O3 640 764 6.62% w9n11 476211 met_120 383942 271454 261605 68024 65379 79014 62626 67634 65985 72383 65482 62858 77293 59462 67077 67820 67219 68807 18.55052886 18.05034822 17.99703059 16.05375622 15.99653969 16.26982068 15.93447411 16.04546106 16.00985048 16.14336328 15.99881077 15.93980875 16.23805014 15.85968037 16.03353055 16.04942316 16.03658146 16.07026772 met120 17.95670996 0.006341295 0.973652677 1.215041886 1.063076998 1.104426902 1.08290296 1.0078799 16.10670553 18.19930256 15.99659522 16.0273276 16.04375369 16.05209078 0 1 1 1 1 4 16.46381397 0.978309495 0.048467697 0 0 1 1 C6H10F2O 2.650699457 black 1.160584548 1.15585536 1.079635841 1.151213006 1.122497253 0.910307747 0.839820077 0.7629366 0.648275099 1.018787681 0.920958258 0.711675321 0.928663048 0.936424553 0.965378294 1.094029762 1.027017241 1.109233162 30560 1 75 11807 39.625 105.033966 -623 " N-benzoyl-5-methylene-1,2,5,6-tetrahydropyridine" C13H13NO 618 948 57.60% 119548-49-1 w9n11 179641 " 1-[(Benzoylamino)methyl]-1,3-cyclopentadiene" C13H13NO 555 904 9.66% w9n11 179720 " (S)-5-Methylene-1-(1-phenylethyl)-1,5-dihydro-2H-pyrrol-2-one" C13H13NO 542 867 6.24% w9n11 179795 met_696 383942 271454 261605 68024 65379 79014 62626 67634 65985 72383 65482 62858 77293 59462 67077 67820 67219 68807 18.55052886 18.05034822 17.99703059 16.05375622 15.99653969 16.26982068 15.93447411 16.04546106 16.00985048 16.14336328 15.99881077 15.93980875 16.23805014 15.85968037 16.03353055 16.04942316 16.03658146 16.07026772 met696 17.95670996 0.006341295 0.973652677 1.215041886 1.063076998 1.104426902 1.08290296 1.0078799 16.10670553 18.19930256 15.99659522 16.0273276 16.04375369 16.05209078 0 1 1 1 1 4 16.46381397 0.978309495 0.048467697 0 0 1 1 C13H13NO 2.650699457 black 0.609835164 0.328240838 0.488352876 -0.290290545 -0.231800177 -0.534670014 -0.049614565 -0.899620229 0.001605411 -0.952450498 -0.89416719 -0.545326359 -0.912222436 0.05180887 -0.914764625 -0.718686099 0.027601723 -0.380546034 30853 0.727032 72 11807 39.625 105.033966 -1187 1-Hexyl-4-oxo-4-phenylbutyl Benzoate C23H28O3 615 896 17.40% w9n11 592229 " 1,1-difluoro-3-hydroxymethyl-2,2-dimethylcyclopropane" C6H10F2O 595 947 7.91% 131262-12-9 w9n11 43223 1-Benzoyl-2-t-butyl-5-methoxymethyl-3-methyl-imidazolidin-4-one C17H24N2O3 591 737 6.68% mainlib 81948 met_723 383942 271454 261605 68024 65379 79014 62626 67634 65985 72383 65482 62858 77293 59462 67077 67820 67219 68807 18.55052886 18.05034822 17.99703059 16.05375622 15.99653969 16.26982068 15.93447411 16.04546106 16.00985048 16.14336328 15.99881077 15.93980875 16.23805014 15.85968037 16.03353055 16.04942316 16.03658146 16.07026772 met723 17.95670996 0.006341295 0.973652677 1.215041886 1.063076998 1.104426902 1.08290296 1.0078799 16.10670553 18.19930256 15.99659522 16.0273276 16.04375369 16.05209078 0 1 1 1 1 4 16.46381397 0.978309495 0.048467697 0 0 1 1 C23H28O3 2.650699457 black -1.418631617 -1.255579027 -1.266897303 0.02025102 -0.853511106 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 7111 1 204 11807 39.625 105.033966 -1163 " (1R,2R,1'R)-cis-1-[N-(1'-Phenylethyl)amino]-2-isopropylcyclobutanecarbonitrile" C16H22N2 632 951 14.40% w9n11 302597 " (1S,2S,1'R)-cis-1-[N-(1'-Phenylethyl)amino]-2-isopropylcyclobutanecarbonitrile" C16H22N2 610 913 5.68% w9n11 302598 " 1,2-Diphenylpropanone" C15H14O 609 937 5.46% w9n11 211110 met_92 383942 271454 261605 68024 65379 79014 62626 67634 65985 72383 65482 62858 77293 59462 67077 67820 67219 68807 18.55052886 18.05034822 17.99703059 16.05375622 15.99653969 16.26982068 15.93447411 16.04546106 16.00985048 16.14336328 15.99881077 15.93980875 16.23805014 15.85968037 16.03353055 16.04942316 16.03658146 16.07026772 met92 17.95670996 0.006341295 0.973652677 1.215041886 1.063076998 1.104426902 1.08290296 1.0078799 16.10670553 18.19930256 15.99659522 16.0273276 16.04375369 16.05209078 0 1 1 1 1 4 16.46381397 0.978309495 0.048467697 0 0 1 1 C16H22N2 2.650699457 black 0.335942095 0.544474695 0.644427076 0.92563479 0.370265736 0.502114016 0.45562063 0.366122525 0.41733045 0.374076635 0.398421918 0.424012177 0.346641434 0.390427993 0.593881041 0.569410204 0.590844954 0.622060425 27742 1 30 11637 39.055 73.040031 -454 Euchrestine-A C18H19NO2 647 713 88.50% w9n11 412913 " (rac)-tert-Butyl-2,3,4,5-tetrahydro-3,3,7-trimethyl-8-(2-methoxycarbonylethyl)-dipyrrin-1-one-9-carboxylate" C21H32N2O5 562 904 7.96% 133561-63-4 w9n11 664209 " 1-(2,6-Dichlorophenyl)-3-aldoximido-2(1H)-pyridinethione" C12H8Cl2N2OS 504 504 1.46% 91540-54-4 w9n11 458132 met_574 500 500 500 500 500 9135 8083 3004 500 500 5372 7123 7287 500 3690 500 6772 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.15718901 12.98067513 11.5526691 8.965784285 8.965784285 12.39124359 12.79826927 12.83110928 8.965784285 11.8494051 8.965784285 12.72536626 8.965784285 met574 9.731601732 0.136419443 -0.628818037 -1.313702649 -0.285816487 -0.271463582 -0.234473605 -0.603879632 10.36291919 8.965784285 11.16637617 11.38509905 11.21543289 10.21897828 1 0 0 0 1 2 10.59033413 0.978526179 0.184387377 0 0 0 0 C18H19NO2 1.870183869 black -1.418631617 -0.460963308 -0.031306819 -0.61877702 -0.806696892 -0.838076483 -0.777426544 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.214442901 0.600820356 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 990 1 11 3358 11.278 57.034355 -1230 " 2,3-Dihydro-2-isopropyl-3,3-dimethyl-2-quinoxalinamin-1,4-dioxide" C13H19N3O2 580 677 28.00% 77236-85-2 w9n11 320525 " Propanone-1, 3-(4-methylpiperazin-1-yl)-1,2-diphenyl-" C20H24N2O 548 577 7.48% 53756-76-6 mainlib 90108 " Propanone-1, 3-(4-methylpiperazin-1-yl)-1,2-diphenyl-" C20H24N2O 548 577 7.48% 53756-76-6 w9n11 487556 met_22 1781 1083 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 10.7984718 10.08081753 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met22 12.01731602 0.061583618 -1.01630962 -1.045143597 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.948357871 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.162299002 0.978551811 0.112955402 0 0 0 0 C13H19N3O2 5.0571338 black -0.349041231 -0.353488364 -0.266206181 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 26051 1 33 14087 47.275002 201.111908 -1176 1-bromoazupyrene C16H9Br 427 569 35.30% 109801-98-1 w9n11 409354 4-bromoazupyrene C16H9Br 427 569 35.30% 109801-99-2 w9n11 409355 " 4-(3,6-Dimethyl-2-methoxyphenyl)-4-methylpent-1-ene" C15H22O 383 806 7.66% w9n11 232077 met_534 1633 718 820 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 10.67330908 9.487840034 9.6794801 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met534 14.52813853 0.02426195 -1.01630962 -1.043659387 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.946876403 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.162002708 0.978583457 0.061162684 0 0 1 1 C16H9Br 4.254085658 black 0.14591173 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.254553568 -0.058402116 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 25459 1 53 14503 48.671001 136.097641 -630 " naphthalo[1,8-e,f]cyclohept-3-en-1-one,-2,2-dimethoxy" C16H14O3 679 684 49.10% 100343-56-4 w9n11 336149 " Methyl 5-methyl-4H-thieno[3,2-b]pyrrole-2-carboxylate" C9H9NO2S 668 814 33.70% w9n11 167913 " Methyl 2,4-(p-nitrophenyl)-3-methylbutanoate" C18H18N2O6 612 770 6.42% w9n11 603103 met_493 5816 500 2233 500 852 500 500 500 500 1102 500 500 500 500 500 500 500 500 12.50581155 8.965784285 11.12476754 8.965784285 9.73470962 8.965784285 8.965784285 8.965784285 8.965784285 10.10590851 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met493 5.904761905 0.433942946 -0.944532917 -0.787627631 -0.907767027 -0.909665007 -0.81215224 -0.949746451 9.22209273 10.86545446 8.965784285 9.345825693 8.965784285 8.965784285 0 1 0 1 1 3 9.421726601 0.978811328 0.467124284 0 0 0 0 C16H14O3 2.796277829 black 0.711309794 0.935267756 0.975324168 0.831505595 0.665987413 0.526410519 0.570242269 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.494856271 -0.912222436 -0.902007961 -0.914764625 0.874266069 0.593077279 0.89831749 32469 1 21 4060 13.633 94.04174 205 Phenol (CAS) C6H6O 952 963 65.50% 108-95-2 w9n11 7646 Phenol (CAS) C6H6O 945 953 65.50% 108-95-2 w9n11 7640 Phenol (CAS) C6H6O 927 937 65.50% 108-95-2 w9n11 7641 met_785 312448 269331 250805 163940 179904 207655 218605 243754 201217 444531 227892 274911 193332 183499 206915 223866 193877 201776 18.25325658 18.03902077 17.93620658 17.32280838 17.45686774 17.66382908 17.73796687 17.89506637 17.61839267 18.76192451 17.79799076 18.06860511 17.56072092 17.48541268 17.65867871 17.77227591 17.56478214 17.62239506 met785 16.51948052 0.011221315 1.356728576 1.180981666 1.554943366 1.538497358 1.702744214 1.450266012 17.4811684 18.07616131 17.7504753 18.20950679 17.56827077 17.65315104 0 0 0 0 0 0 17.85151304 0.97925416 0.048467697 0 0 1 1 C6H6O 6.898095797 black -0.528396992 -0.47094251 -0.452306993 -0.122719205 -0.186447819 -0.996562187 0.891590987 0.977705386 0.894244105 0.402018265 0.931260682 1.041566856 0.550920345 0.650693152 0.742448301 0.20744048 0.299552584 0.479137061 27654 1 4 10216 34.286999 71.084465 137 6-Bromo-5-methoxyindole C9H8BrNO 900 900 72.90% w9n11 251735 " 8-Acetoxy-2-chloro-5,6,7,8-tetrahydroquinoline" C11H12ClNO2 862 862 17.50% 130861-72-2 w9n11 252052 " 1,2-Bis(2,4-dichlorophenyl)-1-(1-imidazolyl)ethane" C17H12Cl4N2 802 802 3.09% w9n11 650068 met_572 500 3918 11000 1395 850 743 723 500 500 500 500 7539 20472 500 500 500 500 500 8.965784285 11.93590168 13.4252159 10.44604941 9.731319031 9.537218401 9.497851837 8.965784285 8.965784285 8.965784285 8.965784285 12.88015746 14.32136443 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met572 5.558441558 0.47442158 -0.754516798 -0.636967248 -0.857226756 -0.40531741 -0.544058262 -0.949746451 9.904862279 11.44230062 9.143140135 10.27057534 10.75097767 8.965784285 0 1 0 0 1 2 10.11455561 0.979268162 0.50867754 0 0 0 0 C9H8BrNO 2.073219211 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -0.12282557 0.514033987 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 24625 0.995348 19 14172 47.560001 189.129471 -295 " 7-(2'-aminobenzoyl)-8-hydroxy-3-methoxy-1,2-dihydronaphthalene" C18H17NO3 618 688 92.90% 125836-27-3 w9n11 451579 " 3-(3',3'-Bis(ethylsulfanyl)-2'-trifluoromethylallyl)thiophene-2-carboxylic acid" C13H15F3O2S3 491 547 4.05% w9n11 598382 " tert-Butyl (2E)-5-[(2S)-4-methyl-2-(1,1,2,2-tetramethyl-1-silapropoxy)pentanoyloxy]-(5S,6R)-6-methylocta-2,7-dienoate" C25H46O5Si 407 764 0.38% w9n11 737784 met_481 2263 500 500 500 500 500 500 500 500 776 500 500 500 500 500 500 500 500 11.14402087 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.599912842 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met481 10.61471861 0.10103922 -1.01630962 -1.112693585 -0.907767027 -0.909665007 -0.860164501 -0.949746451 8.965784285 9.691863146 8.965784285 9.177160471 8.965784285 8.965784285 0 0 0 0 0 0 9.153275294 0.979516511 0.149831073 0 0 0 0 C18H17NO3 3.976649853 black -1.418631617 -1.255579027 -1.266897303 -0.081822617 0.054378905 0.255347343 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 28192 1 35 15312 51.385002 152.062363 -546 Benzyl[1-ethyl-3-(4-methanesulfonylphenyl)-1-methylprop-2-ynyl]amine C20H23NO2S 538 815 86.60% w9n11 567671 " 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, methyl ester, [1R-(1?,4a?,10a?)]-" C21H30O2 442 578 6.90% 1235-74-1 w9n11 503760 " 5-(1-Chlorodifluoromethyl)-7H-thiazolo[3,2-a]pyrimidin-7-one" C7H3ClF2N2OS 419 547 2.52% w9n11 281158 met_590 500 3313 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 11.69392249 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met590 9.108225108 0.16758243 -1.01630962 -1.07041019 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.875163686 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.147660165 0.98011777 0.197886007 0 0 0 0 C20H23NO2S 2.959275218 black 0.924673268 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 1037 1 20 1726 5.802 57.033562 -219 " (S)-4-Methyl-5-phenyl-2-[1-isopropyl-3-(N-phenylsulfonylamino)propyl]-4,5-dihydrooxazoline" C22H28N2O3S 738 907 90.90% w9n11 676299 " Phenol, 3-methyl-4-nitro- (CAS)" C7H7NO3 622 764 5.31% 2581-34-2 w9n11 72750 " (S)-4-Ethyl-2-[1-allyl-11-(N-phenylsulfonylamino)undecyl]-4,5-dihydrooxazoline" C25H40N2O3S 583 716 1.25% w9n11 732862 met_25 3307 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.69130733 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met25 9.108225108 0.16758243 -1.01630962 -1.062189641 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.874291967 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.147485821 0.980136451 0.197886007 0 0 0 0 C22H28N2O3S 9.829983109 black -1.418631617 -1.255579027 -1.266897303 -0.3839055 -1.021077498 -0.996562187 -0.300408679 -0.899620229 -0.432506624 -0.952450498 -0.429125474 -0.91438692 -0.912222436 -0.902007961 -0.432746193 -0.365289957 -0.944790729 -0.967098111 463 1 15 1821 6.121 55.046803 -377 5-Chloroheptylacetate C9H15ClO2 776 879 64.20% w9n11 154364 1-methoxy-2-borolen C5H9BO 732 922 13.90% 102618-37-1 w9n11 8110 4-Chloroheptylacetate C9H15ClO2 724 789 10.40% w9n11 154363 met_12 500 500 3260 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 11.67065625 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met12 9.108225108 0.16758243 -1.01630962 -1.063886503 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.867408273 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.146109082 0.980283988 0.197886007 0 0 0 0 C9H15ClO2 8.993106192 black 1.012389602 0.828177571 0.882560684 0.996474577 0.968734426 1.024357684 1.007577305 0.981783513 0.922293543 1.178196069 1.036688481 0.947707373 1.124168903 1.063805902 1.016687529 1.195604673 1.121742969 1.08567299 47351 1 10 3441 11.556 289.000763 141 3-Iodo-5-(5-methyl-2-thienyl)pyrrole C9H8INS 950 950 41.30% w9n11 433978 4-(Trimethylsilyl)thianthrene 5-oxide C15H16OS2Si 948 948 38.10% w9n11 475429 " 3-O-Acetyl-5,6-O,S-carbonyl-1,2-isopropylidene-5(S)-thio-?L-idofuranose" C12H16O7S 902 902 8.05% w9n11 474645 met_1047 4930 3055 3547 2630 2434 2457 2092 2199 1916 4642 2492 4287 2195 2562 2365 2880 3008 3748 12.26737193 11.57695666 11.79238361 11.36084708 11.24911345 11.26268214 11.03066714 11.10263189 10.90388185 12.18053081 11.28308835 12.0657527 11.10000522 11.32305476 11.20762447 11.4918531 11.55458885 11.87190524 met1047 15.61904762 0.015951519 -0.368341084 -0.515109837 -0.333925107 -0.270792067 -0.102550353 -0.211284784 11.29088089 11.87890407 11.01239362 11.84312395 11.21022815 11.63944906 0 1 0 1 0 2 11.51681977 0.980381834 0.048984269 0 0 1 1 C9H8INS 25.00871954 black -0.504613766 -0.556994311 -0.483721434 -0.363846228 -0.381653235 -0.359523788 -0.340627306 -0.303434785 -0.35771323 -0.037340395 -0.249894922 -0.020415742 -0.309268597 -0.227852119 -0.275255486 -0.235879109 -0.230311082 -0.16766416 25432 1 81 14055 47.167 51.022842 -176 " 8-Nitro-4-(4-methylphenyl)-1H-1,5-benzodiazepin-2(3H)-one" C16H13N3O3 709 920 26.80% w9n11 451159 " 7-Methyl-4-(4-nitrophenyl)-1H-1,5-benzodiazepin-2(3H)-one" C16H13N3O3 708 919 25.80% w9n11 451160 " 7-acetaminopyrrolo[3,4-c]pyridine-1,3-dione" C16H13N3O3 704 914 21.80% 114362-23-1 w9n11 451124 met_492 3214 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.65015421 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met492 9.108225108 0.16758243 -1.01630962 -1.065987277 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.860574261 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.14474228 0.980430504 0.197886007 0 0 0 0 C16H13N3O3 1.081748723 black 1.27092875 -1.255579027 -1.266897303 -1.031289174 0.047667008 -0.996562187 -0.929047357 0.068558666 0.045840698 0.552766067 0.000567358 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.408032646 -0.967098111 7563 1 16 6307 21.171999 85.059914 -714 " (-)-trans-(1R,2R)-2-Chloroindan-1-ol" C9H9ClO 567 574 71.20% w9n11 103160 n-Dodecane from 1-Dodeccene C12H26 513 513 14.00% w9n11 110486 (E)-2-Methyl-5-(2exo-methyl-3-methylidene-bicyclo[2.2.1]hept-2-yl)-2-pentenyl acetate C17H26O2 509 731 11.80% 73838-33-2 w9n11 359182 met_105 1134 704 705 500 500 500 500 661 529 500 500 510 500 500 500 500 500 500 10.14720492 9.459431619 9.461479447 8.965784285 8.965784285 8.965784285 8.965784285 9.368506462 9.047123912 8.965784285 8.965784285 8.994353437 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met105 15.8961039 0.014322618 -1.01630962 -1.114876117 -0.862802253 -0.909665007 -0.917588605 -0.949746451 8.965784285 9.689371997 9.127138219 8.975307335 8.965784285 8.965784285 0 0 0 0 0 0 9.144677224 0.980437479 0.048467697 0 0 1 1 C9H9ClO 4.017566504 black -1.091564863 -1.123510196 -1.129553292 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.787259806 -0.872099596 -0.952450498 -0.89416719 -0.906148127 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 41248 1 12 6290 21.115 175.03653 -151 3-[1-Hydroxy-1-(4-trifluoromethylphenyl)methyl]-3-buten-2-one C12H11F3O2 812 865 57.80% w9n11 305718 " 3-ISOPROPYLIDENE-4-METHYL-1,2-BIS(TRIFLUOROMETHYL)CYCLOBUTENE" C10H10F6 798 849 36.20% 68930-27-8 w9n11 305184 " 1-(2-Amino-5-hydroxy-1H-indole-3-yl)-2,2,2-trifluoromethanone" C10H7F3N2O2 714 876 3.40% w9n11 305147 met_913 16203 13911 13286 8419 8921 9580 8595 9217 9199 38359 8548 10103 7638 7476 7223 13424 8377 8716 13.98397333 13.76393851 13.6976192 13.03943317 13.12298972 13.22580994 13.06928192 13.17008154 13.16726132 15.22727749 13.06137119 13.30249613 12.8989792 12.86805085 12.81838246 13.712527 13.03221796 13.08945048 met913 15.2034632 0.018731909 0.143995004 0.014295402 0.261005712 0.199068081 0.47023306 0.241849765 13.12941094 13.81517701 13.13554159 13.86371494 12.86180417 13.27806515 0 0 0 1 0 1 13.39086057 0.980475517 0.0520651 0 0 1 1 C12H11F3O2 8.289677007 black 1.361150747 1.366223734 1.521527158 1.601534487 1.582912904 1.631338183 1.876001917 1.787431498 1.702464509 1.69321862 1.713941159 1.798048946 1.862795352 1.790298559 1.705126526 1.753757002 1.744312365 1.720377323 4982 0.991876 31 14934 50.117001 76.030342 -163 " 1,1-Dicarbmethoxy-3-hexyl-4-vinylcyclopentane" C17H28O4 659 788 98.00% w9n11 454332 Dimethyl 2-(2-Oxocycloheptyl)methylmaleate C14H20O5 429 568 0.98% w9n11 375070 AERVINE C14H8N2O2 389 629 0.22% w9n11 283133 met_63 500 3163 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 11.62707784 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met63 9.108225108 0.16758243 -1.01630962 -1.076371324 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.852882137 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.143203855 0.98059547 0.197886007 0 0 0 0 C17H28O4 1.517056897 black -0.592523593 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.747291332 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 11209 1 19 3489 11.717 84.971375 -223 2-[1'-(p-Trifluoromethylphenyl)-1-(anisolyl)methylene)]-benzofuranone C23H15F3O3 815 815 44.90% w9n11 670006 " 2,9-bis(2',6'-dihydroxyphenyl)-1,10-phenanthroline" C24H16N2O4 812 812 39.70% 124318-73-6 w9n11 670219 " 2-Amino-4-(4-bromophenyl)-(5H)-[1]benzothiopyrano[4,3-b]pyrimidine-3-carbonitrile" C19H12BrN3S 756 756 7.56% w9n11 665427 met_182 8021 2420 2844 1601 1421 500 899 1101 1080 1742 1203 500 1169 500 968 500 500 1700 12.9695664 11.24079133 11.47370575 10.64475759 10.47269084 8.965784285 9.812177306 10.10459875 10.0768156 10.76652891 10.23242093 8.965784285 10.19105921 8.965784285 9.918863237 8.965784285 8.965784285 10.73131903 met182 7.238095238 0.299388583 -0.719682395 -0.50972215 -0.618860767 -0.703652624 -0.632081904 -0.787854999 10.02774424 11.89468783 9.997863885 9.988244707 9.691902245 9.554295867 0 1 1 1 1 4 10.22539891 0.980670224 0.330485971 0 0 0 0 C23H15F3O3 7.251973628 black -1.418631617 -1.255579027 -1.266897303 -0.079555029 -0.01849236 0.115270284 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 25689 1 31 15979 53.622997 197.225327 -270 " 1-Bromo-4-(1,1-dimethylbutyl)benzene" C12H17Br 738 777 46.30% w9n11 294649 " 1-Bromo-4-(1,1-dimethylhexyl)benzene" C14H21Br 713 751 14.10% w9n11 375148 " 1-Bromo-4-(1,1-dimethylpentyl)benzene" C13H19Br 713 750 14.10% w9n11 334760 met_505 500 500 3123 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 11.60871685 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met505 9.108225108 0.16758243 -1.01630962 -1.069607092 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.846761808 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.141979789 0.980726767 0.197886007 0 0 0 0 C12H17Br 3.677998956 black 0.876155675 0.838327751 0.841392466 -1.031289174 -1.021077498 0.100433104 0.415631489 0.380332225 0.328085192 0.474656798 0.286743145 0.145582474 0.208935084 0.190495904 0.240088243 0.395695988 0.267361429 0.332287959 13683 1 16 5905 19.823 68.056694 -1647 " 3,3'4,4'-Tetramethoxyazoxybenzene" C16H18N2O5 539 717 20.70% w9n11 512284 " 2,5-Dimethyl-1-propylpyrrole" C9H15N 523 730 11.90% 20282-39-7 w9n11 46104 " 2,5-Dimethyl-1-propylpyrrole" C9H15N 522 730 11.90% 20282-39-7 mainlib 85286 met_226 500 3073 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 11.58543205 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met226 9.991341991 0.125017101 -1.01630962 -1.080085251 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.839000207 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.140427469 0.980893324 0.172855277 0 0 0 0 C16H18N2O5 3.433218685 black 0.008516578 -0.068029939 -0.139862264 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 36394 1 20 1709 5.745 91.054314 105 " Benzene, methyl- (CAS)" C7H8 984 984 28.50% 108-88-3 w9n11 7220 " 1-BENZYLOXYMETHYL-1-HYDROXYMETHYL-2,5-CYCLOHEXADIENE" C15H18O2 968 983 16.40% 74269-63-9 w9n11 267289 " Tricyclo[4.1.0.0(2,7)]hept-3-ene (CAS)" C7H8 965 979 14.50% 35618-58-7 w9n11 7248 met_835 294302 253003 270556 195712 228875 225402 248157 269396 288195 251284 256620 291627 264416 250059 279988 311450 294253 305562 18.16693782 17.94879497 18.04556771 17.57837269 17.80420036 17.78214079 17.92089363 18.0393689 18.13668578 17.93895929 17.96927409 18.15376477 18.01244995 17.93190901 18.09500547 18.24864105 18.1666976 18.22110561 met835 17.6969697 0.007035831 1.42382852 1.175070233 1.633601266 1.665091218 1.648715669 1.604633301 17.72157128 18.05376683 18.0323161 18.02066605 18.01312148 18.21214809 0 0 0 0 0 0 18.06640371 0.980913056 0.048467697 0 0 1 1 C7H8 15.84931488 black -0.7154456 -0.742340103 -1.266897303 -0.394983542 -0.34608477 -0.01234451 0.221566793 0.306529629 0.263191953 0.155723862 0.381709401 1.066182126 0.174902361 0.120841694 0.390427184 0.631619367 0.594414027 0.366408983 47383 1 16 2363 7.939 80.049568 165 N-2-(cis-Pent-3-enyl)-N-(3-methylthioprop-2-ynyl)-4-methylbenzenesulfonamide C16H21NO2S2 905 905 33.90% w9n11 524670 " (-)-TETRAHYDRO-3-OXO-2-PHENYL-7A H-THIAZOLO(2,3-B)OXAZOLE-5-CARBOXYLICACID ETHYL ESTER" C14H15NO4S 904 904 32.60% 60664-16-6 w9n11 445293 " Dimethyl exo-8-cyano-3-hydroxy-4,4-dimethyl-cis-bicyclo[3.3.0]oct-2-ene-1,2-dicarboxylate" C15H19NO5 831 831 4.43% 76679-89-5 w9n11 445531 met_1049 53092 27779 43995 13156 14525 8469 12474 11634 11633 9116 8672 10549 8723 6052 10179 21504 11379 14215 15.69620687 14.76170705 15.42505195 13.68343329 13.82625054 13.04797591 13.60663654 13.50605959 13.50593558 13.15418521 13.08214904 13.36481862 13.09060867 12.56319627 13.31330822 14.39231742 13.47408616 13.79512648 met1049 10.3030303 0.112457223 0.25302368 0.420823308 0.374569251 0.235113464 0.281440634 0.410131494 13.51921992 15.29432196 13.5395439 13.20038429 12.98903772 13.88717669 0 0 1 1 0 2 13.78209291 0.980926482 0.161248187 0 0 0 0 C16H21NO2S2 10.08307948 black 0.444631469 0.29504363 0.522794824 0.28339934 0.340049098 0.135622603 0.393434701 0.367127124 0.363145929 0.239820176 0.25029188 0.354209846 0.25311085 0.126815983 0.325413558 0.569559275 0.299447623 0.361387583 47742 1 138 11680 39.198997 73.045876 -918 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 692 750 45.50% 541-01-5 replib 29913 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 692 750 45.50% 541-01-5 w9n11 782552 " Heptasiloxane, hexadecamethyl- (CAS)" C16H48O6Si7 691 749 45.50% 541-01-5 w9n11 782553 met_1069 71457 68067 63792 27781 26486 29176 29845 23772 29958 33922 29732 19711 30487 29725 32421 28888 28880 27606 16.12478773 16.05466791 15.96108789 14.76181091 14.69294236 14.83249448 14.86520163 14.53697567 14.87065369 15.04993361 14.85972889 14.26671335 14.89590657 14.85938919 14.98464097 14.8181827 14.81778312 14.75269424 met1069 13.28138528 0.03877889 0.599075817 0.62518502 0.716019144 0.782940619 0.712756492 0.660970855 14.76241592 16.04684784 14.75761033 14.72545862 14.91331224 14.79622002 0 1 1 0 0 2 15.04788981 0.981028975 0.079765307 0 0 1 1 C16H48O6Si7 1.863462884 black 0.563280615 0.640958247 0.671316197 0.583915691 0.582757764 0.630553995 0.752082134 0.654755104 0.741220195 0.779464127 0.744506436 0.614298912 0.763138316 0.783504253 0.802179287 0.687819045 0.6702922 0.62480132 44936 1 13 7271 24.406 192.980469 237 " 2,4-Dimethyl-6-(phenylamino)-1H,2H-phthalazino[2',1':3,4]pyrimido[4,5-d]pyrimidine-1,3-(2H,4H)-dione" C21H18N6O2 935 935 81.00% w9n11 654272 2-Benzyl-3-phenyl-4-anilinoquinoline C28H22N2 876 876 14.60% 19723-53-6 w9n11 655730 1-[(4'?)-3'-Ethylenedioxy-18'-norkaur-15'-en-17'-yl]pyrrolidine C25H39NO2 789 789 1.29% 76844-06-9 w9n11 653316 met_983 3910 2736 3527 2442 1881 4759 4157 3292 2853 3254 2787 2572 4936 1889 2199 3846 4475 4010 11.93295289 11.41785251 11.78422586 11.25384748 10.87728413 12.21644274 12.02132703 11.68474862 11.47826403 11.66799854 11.44449729 11.32867493 12.26912668 10.88340699 11.10263189 11.90914305 12.12767197 11.96938652 met983 11.4978355 0.074156079 -0.3248152 -0.560912411 -0.13264529 -0.212588195 -0.2070772 -0.11099864 11.44919145 11.71167709 11.72811323 11.48039025 11.41838852 12.00206718 0 0 0 1 0 1 11.66812725 0.981236423 0.127191755 0 0 0 0 C21H18N6O2 7.907091248 black 0.466805853 0.365440486 0.713956367 0.557355365 0.578618095 0.857570843 0.797769852 0.818784197 0.823553695 0.739266524 0.792953482 0.830360775 0.796852273 0.672076762 0.585499686 0.788871835 0.799110222 0.706462479 15529 1 76 9615 32.271 147.032578 -1014 " 1H-Isoindole-1,3(2H)-dione (CAS)" C8H5NO2 573 762 27.30% 85-41-6 w9n11 61547 " 1H-Isoindole-1,3(2H)-dione (CAS)" C8H5NO2 562 726 27.30% 85-41-6 w9n11 61551 o-Cyanobenzoic acid C8H5NO2 561 749 18.20% 3839-22-3 w9n11 61566 met_254 43499 28213 26367 22648 18199 13322 26997 19961 19280 37580 21116 13828 16878 22379 20074 17423 12314 13694 15.40869461 14.78407246 14.68644581 14.46709603 14.15157156 13.70152307 14.72051148 14.28489638 14.23481743 15.19767745 14.36604895 13.75530489 14.04285634 14.44985795 14.2930405 14.08870544 13.58801185 13.7412563 met254 12.96969697 0.043519693 0.416606803 0.328069946 0.620115447 0.597804083 0.631863242 0.38756893 14.10673022 14.95973763 14.41340843 14.4396771 14.26191826 13.8059912 0 0 0 0 1 1 14.37614652 0.981259491 0.086879093 0 0 1 1 C8H5NO2 4.556182889 black -0.211227878 -0.177363036 -0.372661021 0.11276522 -1.021077498 0.095919462 -0.929047357 0.273038948 -0.894633495 0.051423214 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.001607912 -0.944790729 -0.967098111 25690 1 19 16082 53.968002 197.225067 -278 " p-(1,2-Dihydroxy-2-propylphenyl)cyclohexane" C15H22O2 648 648 76.20% w9n11 278422 " 4-[2-(2-hydroxyethylamino)ethyloxy]-5,6-dihydrobenzo[h]quinazoline" C16H19N3O2 597 714 15.40% 107096-37-7 w9n11 424134 " 2-(2',5'-Difluorophenyl)-N-methylaniline" C13H11F2N 578 655 7.46% 73006-72-1 w9n11 233815 met_506 500 500 2897 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 11.50034397 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met506 9.108225108 0.16758243 -1.01630962 -1.079616178 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.810637513 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.13475493 0.981502443 0.197886007 0 0 0 0 C15H22O2 3.654481539 black -1.418631617 -1.255579027 -0.030508152 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 23248 1 21 7778 26.107 171.951111 -216 (S)-1-(2-Cyanoethyl)-5-(ethoxydimethylsilyloxymethyl)pyrrolidin-2-one C12H22N2O3Si 660 971 79.50% w9n11 380091 " 3-Cyano-3,4-dihydro-2H-benzo[f]chromen-4-ol" C14H11NO2 623 915 19.30% w9n11 252869 4-Bromophenol tert-butyl ether C10H13BrO 452 937 0.41% w9n11 259704 met_441 1345 810 664 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 10.39339046 9.661778098 9.375039431 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met441 15.51515152 0.016607011 -1.01630962 -1.082096329 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.810069329 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.134641294 0.981514654 0.049713917 0 0 1 1 C12H22N2O3Si 6.586398705 black -0.603890398 -0.501432754 -0.537823418 -0.277263735 -0.37343797 -0.228256176 -0.226106926 -0.899620229 -0.060543023 -0.952450498 -0.89416719 0.526031958 0.643142176 -0.130726013 -0.914764625 -0.022886609 -0.944790729 0.100532922 5156 0.999593 29 15774 52.935001 76.031021 -1275 1-(4-Acetylphenyl)-2-fluoro-2-propen-1-one C11H9FO2 529 615 43.50% w9n11 159433 (S)-N-[(1S)-1-(2-Pyridyl)ethyl]valinol C12H20N2O 517 623 28.90% w9n11 204164 " 2,4-Dimethyl-8-azabicyclo[4.3.0]nona-2,4-diene-7,9-dione" C10H11NO2 486 679 7.89% w9n11 123504 met_65 500 2863 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 11.48331195 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met65 9.108225108 0.16758243 -1.01630962 -1.089192213 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.804960175 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.133619463 0.981624461 0.197886007 0 0 0 0 C11H9FO2 1.43630905 black 0.378505547 0.206438341 0.220394718 0.397766489 0.314354669 0.278616734 0.423854743 0.402384002 0.382232079 0.767923338 0.503810681 0.263231332 0.476820104 0.369690512 0.368592104 0.578075321 0.45141246 0.406991514 31089 1 17 766 2.581 155.01564 242 [(Trimethylsilyl)oxy]-difluoro(methyl)silane C4H12F2OSi2 914 921 68.90% w9n11 107119 2-bromo-1-(naphthalen-2-yl)-2-phenylethanone C18H13BrO 816 875 5.31% 113488-00-9 w9n11 527179 " 2,4-D2-1-NAPHTHYL-ISOCYANIDE" C11H5D2N 801 859 3.22% 20944-83-6 w9n11 73623 met_735 37797 44618 42765 29601 28338 34108 35901 36692 36790 43666 27033 28732 52898 55835 54501 25670 23791 29258 15.20598411 15.44533823 15.38414292 14.85335829 14.79045032 15.05782254 15.13173641 15.16317792 15.16702606 15.41422276 14.722434 14.8103708 15.69092556 15.76888213 15.73399508 14.64779568 14.53812829 14.83654353 met735 18.97835498 0.004200345 0.63751322 0.432772469 0.826942639 1.015765185 0.786858922 0.627160545 14.90054372 15.34515509 15.15398013 14.98234252 15.73126759 14.67415583 0 0 0 0 1 1 15.17738023 0.981759928 0.048467697 0 0 1 1 C4H12F2OSi2 60.06030221 black -1.418631617 -1.255579027 -1.266897303 0.235556322 0.174507783 0.140832854 0.958316658 0.97425213 0.972897092 0.448621613 1.014094135 1.106857512 0.524904777 0.719325798 0.809862996 0.414374946 0.498556546 0.710120145 13755 0.778369 73 9549 32.049 73.030807 -1296 Dodecanoic acid (CAS) C12H24O2 600 623 22.00% 143-07-7 w9n11 182166 Decanoic acid (CAS) C10H20O2 591 621 16.00% 334-48-5 w9n11 113559 Dodecanoic acid C12H24O2 590 624 22.00% 143-07-7 replib 9634 met_231 82798 45666 35228 6965 5192 3499 4930 3417 2773 5552 1746 4581 2943 1547 3569 4644 4045 4055 16.3373083 15.47883281 15.10443495 12.76590764 12.34207467 11.77272695 12.26737193 11.73851453 11.4372319 12.43879185 10.76983784 12.16144685 11.52307183 10.59525748 11.80130419 12.18115226 11.98192399 11.9854862 met231 9.004329004 0.173334757 -0.088645308 0.514325573 -0.108062704 -0.243880625 -0.116411803 -0.097752274 12.29356975 15.64019202 11.81437279 11.79002551 11.3065445 12.04952081 0 1 1 1 1 4 12.52013113 0.981904233 0.203129596 0 0 0 0 C12H24O2 2.278723424 black -0.369475708 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 5744 1 5 2589 8.697 78.973412 -148 " 5-Cyano-6-methyl-3-oxa-2-azatetracyclo[7.3.1.1(7,11).0(2,6)]tetradec-4-ene" C14H18N2O 739 810 90.30% w9n11 267093 N-Methyl-N-[1-(N'-n-butylcarbamyl)-2-methylpropyl]formamide C11H22N2O2 589 645 2.52% w9n11 219992 3-Acetyl-3-(methoxymethoxymethyl)-2-thiabicyclo[2.2.2]oct-5-en-2-one C12H18O4S 587 643 2.33% w9n11 345788 met_69 500 500 500 500 500 500 500 500 500 500 500 500 500 500 2757 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.42888355 8.965784285 8.965784285 8.965784285 met69 15.93073593 0.014130604 -1.01630962 -1.313702649 -0.907767027 -0.675456446 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 9.786817374 8.965784285 0 0 0 0 0 0 9.129990902 0.982014591 0.048467697 0 0 1 1 C14H18N2O 9.080534897 black -1.418631617 0.954105538 -1.266897303 -1.031289174 -1.021077498 0.566499027 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 0.599963552 -0.937350513 -0.944790729 -0.967098111 38176 1 12 4144 13.915 103.041702 146 Benzonitrile (CAS) C7H5N 962 964 24.50% 100-47-0 w9n11 13130 " Benzene, isocyano- (CAS)" C7H5N 959 974 21.70% 931-54-4 w9n11 13136 3-Ethynylpyridine C7H5N 959 973 21.70% w9n11 13143 met_864 78997 56960 50705 31967 50851 41140 62190 68580 52515 77135 42307 25732 64333 48334 54857 31614 29535 35114 16.26951025 15.79766153 15.6298404 14.96429574 15.63398852 15.32825417 15.924395 16.06550028 15.68044194 16.23509801 15.36860877 14.65127597 15.97327135 15.56075077 15.74338811 14.94827597 14.85013799 15.09975873 met864 15.72294372 0.015320875 0.7515611 0.585027246 1.033564064 1.023406343 0.909340373 0.707813592 15.30884615 15.89900406 15.89011241 15.41832758 15.75913674 14.96605756 0 0 0 0 1 1 15.58652767 0.982184517 0.048467697 0 0 1 1 C7H5N 7.405080992 black -0.566532524 -0.197486819 -0.252449754 -0.568965053 -0.078234404 0.145515474 0.275887835 -0.218588897 -0.370429358 -0.752305774 -0.078450853 -0.544983794 -0.142955829 -0.256180314 -0.514311779 -0.937350513 0.267740528 0.127550923 1033 1 12 1409 4.738 97.100914 -394 C-2-HYDROXY-C-6-T-BUTYLCYCLOHEXAN-?-1-YL ACETATE C12H22O3 721 835 35.20% 64207-27-8 w9n11 220359 1-Acetyl-2-(propanoyl)ethylene C7H10O2 656 726 5.66% w9n11 31053 1-Acetyl-2-(butanoyl)ethylene C8H12O2 652 747 4.78% w9n11 50444 met_24 13990 8384 500 500 7582 6442 8703 9536 13683 500 5065 7075 8412 7596 7970 500 500 500 13.77210834 13.033423 8.965784285 8.965784285 12.88836274 12.65329295 13.08729708 13.21916852 13.74009696 8.965784285 12.30634655 12.78851443 13.03823313 12.89102419 12.96036401 8.965784285 8.965784285 8.965784285 met24 14.85714286 0.021397402 -0.309242713 -0.507424306 0.320180519 0.227872591 -0.243279187 -0.949746451 11.50247999 11.92377188 13.34885419 11.35354842 12.96320711 8.965784285 0 0 1 0 1 2 11.71103318 0.982191735 0.05535748 0 0 1 1 C12H22O3 20.49407218 black -0.488186402 -0.376296448 -0.114105832 -0.492241333 -0.529997498 -0.395095193 -0.929047357 -0.721660813 -0.894633495 -0.952450498 -0.632514563 -0.639107732 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.515674702 -0.539654781 47816 1 5 4456 14.962 348.967377 -107 " 9,11-Dimethyl-7-phenyliminopyrimido[4',5':4,5]pyrimido[6,1-a]azepine-10,12(9H,11H)-dione" C19H21N5O2 927 927 45.20% w9n11 589072 " 2-[6-[2-(Trimethylsilyl)ethynyl]-2-pyridyl]-3-(trimethylsilyl)-6,7-dihydro-5H-cyclopenta[b]pyridine" C21H28N2Si2 905 905 17.90% w9n11 615621 " (5R,6R)-6-tert-Butyldiphenylsiloxyspiro[4.5]decane-1-one" C26H34O2Si 897 991 13.30% w9n11 685563 met_1077 4125 4242 5738 4711 3953 4418 4548 4420 3826 2636 4815 4972 4851 3716 3855 9461 11064 10064 12.0101784 12.05052891 12.48633225 12.20181762 11.94873224 12.1091777 12.15101654 12.10983065 11.90162116 11.36413466 12.23332008 12.27961058 12.24406646 11.85953479 11.91251514 13.20777696 13.43358544 13.29691621 met1077 17.41991342 0.007857791 -0.146657158 -0.432519551 -0.041698457 -0.044884586 -0.07139475 0.251075823 12.08657585 12.18234652 12.05415612 11.95902177 12.00537213 13.31275954 0 1 1 1 0 3 12.30273122 0.982430295 0.048467697 0 0 1 1 C19H21N5O2 23.3235782 black -0.575815715 -0.430296307 -0.291446631 -0.129489179 -0.185731756 -0.124750538 -0.021366554 -0.022423991 -0.081304825 -0.269735814 0.014294815 0.04125675 0.013948228 -0.074424183 -0.074177803 0.240620786 0.288269902 0.224336782 47092 1 16 5349 17.958 270.973877 -331 N-Ethyl-4-trimethylsilylmethylbenzenesulfonamide C12H21NO2SSi 842 878 19.60% w9n11 383814 " 1-Acetyl-5,6-dihydro-8,9-dimethoxypyrrolo[2,1-a]isoquinoline" C16H17NO3 835 835 15.00% w9n11 384778 " 10-Hydroxy-5-trimethylsilyl-8,8a,9,10-tetrahydrophenanthrene-6(7H)-one" C17H22O2Si 826 826 10.90% w9n11 427573 met_1034 7435 6950 7359 4158 3822 9813 5667 4999 5436 4772 6259 4914 9782 5182 4973 6184 8748 7878 12.86011703 12.76279726 12.84529402 12.02167404 11.90011206 13.26047854 12.46836949 12.28742381 12.40832974 12.22037833 12.61171646 12.26268214 13.25591375 12.3392933 12.27990072 12.5943246 13.09473751 12.9436137 met1034 11.25541126 0.080796196 -0.061492778 -0.257414403 0.051754661 0.131072407 0.043292203 0.130723127 12.39408822 12.8227361 12.38804101 12.36492564 12.62503592 12.8775586 0 1 1 0 0 2 12.61565946 0.982436809 0.135577518 0 0 0 0 C12H21NO2SSi 15.08931267 black -0.340517077 -0.239738307 -0.191987826 -0.179690601 -0.199347366 0.194559632 0.069068038 0.027124913 0.059071032 -0.025997395 0.119499089 0.036374915 0.299812355 0.062781966 0.030622901 0.070269414 0.194751852 0.127148116 11706 1 9 14073 47.228001 177.056183 -109 " 6-(2-Methyl-6,6-dimethylcyclohex-1-en-1-yl)-3-methylhex-1-ene-5-yne-3-ol" C16H24O 817 817 58.10% w9n11 273201 Methyl 4-[(trimethylsilyl)carbonyl]-benzoate C12H16O3Si 805 805 38.70% w9n11 282383 Methyl 3-[(trimethylsilyl)carbonyl]-benzoate C12H16O3Si 691 691 2.35% w9n11 282384 met_194 500 500 500 500 500 500 500 500 500 2608 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.34872815 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met194 16.69264069 0.010481752 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.69422518 -0.949746451 8.965784285 8.965784285 8.965784285 9.760098908 8.965784285 8.965784285 0 0 0 0 0 0 9.124647209 0.982589691 0.048467697 0 0 1 1 C16H24O 3.748966275 black -0.579023752 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 2.776204674 2.889126272 -0.912222436 -0.902007961 2.858898863 2.702249112 2.684034336 2.218212632 63 1 22 609 2.054 80.99688 -454 " (1RS,4RS,5RS)-4-Bromo-6-oxabicyclo[3.2.1]octane-7-one" C7H9BrO2 845 999 7.69% w9n11 190111 Methyl (2-chloro-2-cyanoethyl)-1-cyclopentanecarboxylate C10H14ClNO2 839 992 6.04% w9n11 222456 1-Bromotetradec-4-yne C14H25Br 834 986 4.87% w9n11 386689 met_3 241038 155056 168261 182279 167559 155184 136886 123722 113939 190542 177143 352492 162056 150018 145015 592364 431807 432926 17.87890108 17.24242983 17.3603413 17.47578884 17.35430965 17.24362029 17.06261538 16.91674253 16.79790212 17.53974951 17.43455493 18.42723099 17.30613291 17.19477609 17.14584261 19.17612444 18.72002711 18.72376092 met3 18.16450216 0.005833981 1.322517769 1.022211093 1.324039786 1.438051804 1.587568043 1.787480493 17.35790626 17.49389074 16.92575335 17.80051181 17.21558387 18.87330416 0 1 0 1 0 2 17.66180878 0.982793239 0.048467697 0 0 1 1 C7H9BrO2 39.43372931 black 1.501021557 1.52269877 1.581856423 1.118098981 1.006021293 0.936670342 1.054457253 0.98500907 0.956671154 1.097617615 0.963007962 0.816702812 0.900787391 0.960433009 0.951679428 1.016221341 0.977957743 0.94247279 24294 1 143 12671 42.523998 115.069168 -589 " (3R*,4S*)-4-Acetoxy-2-methyl-3-(4'-phenyl-1',2',4'-triazolidine-3',5'-dion-1'-yl)-1-octene" C19H25N3O4 552 907 41.60% w9n11 605675 " (3R*,4S*)-4-Acetoxy-2,5,5-trimethyl-3-(4'-phenyl-1',2',4'-triazolidine-3',5'-dion-1'-yl)-1-hexene" C19H25N3O4 533 876 20.20% w9n11 605673 " 4,6-Diphenyl-2-trifluoromethylpyridine" C18H12F3N 532 875 19.40% w9n11 462951 met_477 500 40187 42250 500 500 3490 500 500 500 500 500 500 500 500 500 500 7308 500 8.965784285 15.29444126 15.36666372 8.965784285 8.965784285 11.76901132 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.83526092 8.965784285 met477 1.956709957 0.923636584 -0.757153811 -0.158148329 -0.907767027 -0.909665007 -0.920334869 -0.593769754 9.900193297 13.20896309 8.965784285 8.965784285 8.965784285 10.25560983 0 1 1 1 0 3 10.07238515 0.98290456 0.926199868 0 0 0 0 C19H25N3O4 2.705981879 black -1.418631617 -1.255579027 0.11591392 0.222080737 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47747 1 145 12445 41.765999 355.070404 -367 " 3,5-Diphenyl-2-(3',4'-dimethoxyphenyl)-pyrrole" C24H21NO2 738 765 65.80% w9n11 598123 " 9-Methyl-6,7-dihydro-5H-indolo[2',3':4,5]pyrrolo[3',4':6,7]azepino[3,2,1-ij]quinoline-1,3(2H,11H)-dione" C22H17N3O2 661 721 8.03% w9n11 597971 TETRACOSAMETHYLCYCLODODECASILOXANE C24H72O12Si12 654 781 6.15% 18919-94-3 w9n11 817210 met_1071 77745 70942 87705 37822 32399 38411 39289 36652 40142 59797 42343 23764 39378 31724 26798 37140 36713 44258 16.24646227 16.11435238 16.42037147 15.20693803 14.98366166 15.2292319 15.26183783 15.1616043 15.29282488 15.86778549 15.36983587 14.53649007 15.26510222 14.95328707 14.70983771 15.18068619 15.16400339 15.43365064 met1071 12.7965368 0.046383176 0.70424007 0.684154264 0.850771302 0.800529728 0.863567007 0.78881723 15.13994387 16.26039538 15.23875567 15.25803714 14.97607567 15.25944674 0 0 0 1 0 1 15.39854212 0.983206316 0.09092109 0 0 1 1 C24H21NO2 8.501422509 black 0.59696523 0.656926041 0.798571522 0.707961273 0.664170895 0.740588043 0.865109703 0.829027944 0.85817626 1.012273933 0.886329765 0.692097323 0.867442387 0.810358109 0.723788688 0.788483694 0.765844926 0.81212307 17637 1 47 12785 42.906002 237.148666 -871 " (2S,5R/S,6S,9S)-2,5?6,9-Diepoxy-1,10-bis(but-3-enyl)decandiol" C18H30O4 559 817 47.40% w9n11 492065 " (2S,5R/S,6S,9S)-2,5?6,9-Diepoxy-1,10-bis(but-3-enyl)decandiol" C18H30O4 555 811 40.00% w9n11 492064 5-tert-Butyl-13-methoxy-8-(1-hydroxy-2-phenylethyl)[2.2]metacyclophane C29H34O2 499 958 7.63% w9n11 696398 met_305 5779 500 7068 500 2335 2421 500 500 1448 3788 1355 500 3395 1616 1493 4587 500 3175 12.49660415 8.965784285 12.78708632 8.965784285 11.18920683 11.24138736 8.965784285 8.965784285 10.49984589 11.88722062 10.40407714 8.965784285 11.72919586 10.65821148 10.54399845 12.16333519 8.965784285 11.63254088 met305 2.718614719 0.843243698 -0.598382839 -0.634949114 -0.766104265 -0.338021383 -0.509834828 -0.409238009 10.46545949 11.41649159 9.477138152 10.41902735 10.97713526 10.92055345 0 1 1 0 0 2 10.64206916 0.983404575 0.851888322 0 0 0 0 C18H30O4 5.527167644 black -0.447281318 -1.255579027 0.185541265 2.032556854 2.091947181 2.009116973 0.580071105 0.008419067 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 39509 1 16 5399 18.125 96.083183 -937 3-methyl-N-methylenebutenylamine (2 isomers) C6H11N 655 885 55.10% w9n11 8577 " 4,7,7-Trimethyl-1,3,3-d(3)-bicyclo[3.3.0]octan-2-ol" C11H17D3O 622 735 14.40% 60064-75-7 w9n11 105478 (Z)-(5R)-3-(2-phenylthioethylidene)-4-oxa-1-azabicyclo[3.2.0]heptan-7-one C13H13NO2S 611 798 9.89% w9n11 314508 met_876 17686 16010 19518 5718 500 500 1802 2761 500 500 500 500 500 500 500 500 653 500 14.11032017 13.96668569 14.25251761 12.4812949 8.965784285 8.965784285 10.8153833 11.43097517 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.350939182 8.965784285 met876 14.58008658 0.02378657 -0.689748556 0.095284768 -0.502811827 -0.909665007 -0.920334869 -0.914313709 10.13762116 14.10984116 10.40404758 8.965784285 8.965784285 9.09416925 0 0 1 1 1 3 10.30792531 0.983478329 0.060385578 0 0 1 1 C6H11N 5.301141131 black 0.42724185 0.470648406 0.563597614 -0.110080778 -0.159038229 -0.036516618 -0.178014856 -0.15864314 -0.13981084 1.031709752 1.170504275 1.1668451 1.260439802 1.091191758 1.085710111 0.985106119 1.077535152 1.069809384 27196 1 37 12976 43.547001 244.088654 -1187 " (E)-Ethyl 3-(3-formyl-5-methoxy-1-methyl-4,7-dioxo-2-indolyl)prop-2-enoate" C16H15NO6 626 954 15.60% w9n11 510030 Piceatannol C14H12O4 621 942 12.60% w9n11 306764 " 2-(3',4'-Dimethoxyphenyl)-2-(N'-methylpyrrol-2""-yl)-propylamine" C16H22N2O2 615 957 9.86% w9n11 393414 met_558 44991 22081 20647 17485 13630 12107 13432 12699 12202 32982 16316 8477 15102 10903 11305 21966 16667 15946 15.45734881 14.43051789 14.33364455 14.09383018 13.73449794 13.5635538 13.71338651 13.63242727 13.57483002 15.00939126 13.99399979 13.04933807 13.882452 13.41243753 13.46467337 14.42298456 14.02470683 13.96090695 met558 11.96536797 0.062745877 0.330245964 0.268446202 0.402823608 0.40503424 0.511655117 0.478826432 13.79729397 14.74050375 13.6402146 14.01757638 13.58652097 14.13619945 0 1 0 1 0 2 14.02420303 0.983820182 0.113930537 0 0 0 0 C16H15NO6 5.605177128 black -0.262229572 -0.307364897 -0.40288235 -0.501391143 -0.640356735 -0.716026612 -0.387627741 -0.624256944 -0.393933477 -0.408978249 -0.401418355 -0.253872642 -0.394685852 -0.221143087 -0.344037291 -0.407393404 -0.56895866 -0.405387415 29776 0.995058 235 12976 43.547001 244.088654 -526 1-Tritylpyrrole-3-carboxylic acid C24H19NO2 572 814 84.40% 85684-93-1 w9n11 593923 " 1,4-Difluorobenzo[c]phenanthrene" C18H10F2 480 686 7.06% w9n11 365195 " 1,3-Difluorobenzo[c]phenanthrene" C18H10F2 477 685 6.24% w9n11 365194 met_648 44991 22081 20647 17485 13630 12107 13432 12699 12202 32982 16316 8477 15102 10903 11305 21966 16667 15946 15.45734881 14.43051789 14.33364455 14.09383018 13.73449794 13.5635538 13.71338651 13.63242727 13.57483002 15.00939126 13.99399979 13.04933807 13.882452 13.41243753 13.46467337 14.42298456 14.02470683 13.96090695 met648 11.96536797 0.062745877 0.330245964 0.268446202 0.402823608 0.40503424 0.511655117 0.478826432 13.79729397 14.74050375 13.6402146 14.01757638 13.58652097 14.13619945 0 1 0 1 0 2 14.02420303 0.983820182 0.113930537 0 0 0 0 C24H19NO2 5.605177128 black -1.418631617 1.225982447 -1.266897303 -1.031289174 -1.021077498 0.362076789 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.477775184 -0.912222436 -0.902007961 0.0661974 -0.937350513 -0.944790729 -0.967098111 20907 0.991876 51 14293 47.966 152.0672 -141 " N-[(S)-1'-(2"",3"",4"",5"",6""-Pentafluorophenyl)ethyl]-5-hydroxypyrrolidin-2-one" C12H10F5NO2 756 756 79.60% w9n11 450441 " 1-Amino-2,4-dimethoxy-9a,10-dihydro-4bH-indeno[1,2-a]inden-9-one" C18H17NO3 718 718 19.10% w9n11 451747 " 3-DIPHENYLPHOSPHINYL-1,1,1,4,4,4-HEXAFLUORO-3-HYDROXY-2-BUTANON-DIPHENYLPHOSPHINATE" C28H20F6O4P2 567 787 0.52% 69737-31-1 w9n11 798876 met_378 2266 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 11.14593215 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met378 9.108225108 0.16758243 -1.01630962 -1.112517212 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.692500238 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.111127475 0.984047727 0.197886007 0 0 0 0 C12H10F5NO2 3.170312305 black -0.833101761 -1.255579027 -1.266897303 -0.847894259 -1.021077498 -0.996562187 -0.811805135 -0.899620229 -0.894633495 -0.952450498 -0.833254038 -0.91438692 -0.862408244 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 23322 1 16 15949 53.521999 191.159668 -1774 " BENZENESULFONIC ACID, 2,4,6-TRIBROMO METHYL ESTER" C7H5Br3O3S 454 574 8.19% w9n11 684079 50bromo-2-nitrobenzaldehyde C7H4BrNO3 446 623 6.11% 20357-20-4 w9n11 262711 " 1-(3'-bromo-4'-hydroxy-pentyl)-2(R)-acetoxy-7-methoxy-1(R)-methyl-1,2,3,4-tetrahydro-napthalene" C19H27BrO4 438 548 4.56% 112280-87-2 w9n11 672545 met_448 500 2182 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 11.09143539 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met448 9.108225108 0.16758243 -1.01630962 -1.124139348 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.674334652 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.107494358 0.984440279 0.197886007 0 0 0 0 C7H5Br3O3S 3.571609274 black -1.418631617 -0.54923955 -0.997491766 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29063 1 46 13419 45.034 93.06662 -255 " 7,7-Di(2-azulenyl)bicyclo[3.2.0]hept-2-en-6-one" C27H20O 594 833 97.50% w9n11 608829 " (+-)-8-Dimethylamino-2'-hydroxy-1,1'-binaphthyl" C22H19NO 426 551 2.22% w9n11 500700 17-epi-ACNISTIN A C28H38O6 338 472 0.19% w9n11 750741 met_618 500 500 500 500 500 500 500 500 500 500 500 500 2177 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.08812569 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met618 15.75757576 0.015116027 -1.01630962 -1.313702649 -0.907767027 -0.709799118 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 9.673231421 8.965784285 0 0 0 0 0 0 9.107273712 0.984464129 0.048467697 0 0 1 1 C27H20O 2.066585691 black -0.013914355 -0.16357927 -0.173621945 -0.219821532 -0.236060862 -0.309816342 -0.279392366 -0.899620229 -0.30740633 0.132113558 -0.216404854 -0.355259831 -0.110341043 -0.191495498 -0.130002112 -0.081589685 -0.944790729 -0.967098111 30468 0.991994 51 13370 44.868999 170.185074 -642 " 6-Imino-8-(3',5'-dichlorolphenyl)-3,4-dihydro-2H, 6H-pyrimido[2,1-b][1,3]thiazine-7-carbonitrile" C14H10Cl2N4S 693 778 41.10% w9n11 555201 " (R,S)-7'-Chloro-3,4-dihydro-10'-methylspiro[naphthalene-1(2H),4'(1'H)-[1,2,4]triazolo[4,3-a]quinoline]" C20H18ClN3 690 784 36.30% w9n11 554422 " N-{(R)-1-[(2R,3R,5S)-3-Benzyloxy-5-methoxyoxolan-2-yl]-1-formyl-2-(4-methoxybenzyloxy)ethyl}trichloroacetamide" C25H28Cl3NO7 665 764 11.10% w9n11 790751 met_691 500 500 2152 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 11.07146236 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met691 9.108225108 0.16758243 -1.01630962 -1.119226759 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.667676977 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.106162823 0.984584227 0.197886007 0 0 0 0 C14H10Cl2N4S 3.792932265 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.212138941 -0.937350513 -0.944790729 -0.967098111 47189 1 54 8522 28.603001 281.05072 -481 " Hexasiloxane, tetradecamethyl-" C14H42O5Si6 693 759 70.30% 107-52-8 mainlib 43443 " Hexasiloxane, tetradecamethyl-" C14H42O5Si6 693 759 70.30% 107-52-8 w9n11 740756 " Hexasiloxane, tetradecamethyl- (CAS)" C14H42O5Si6 691 756 70.30% 107-52-8 w9n11 740757 met_1041 24849 16317 17618 9646 8366 9747 8658 8171 8459 24195 7637 10417 8154 7034 6521 9228 9750 8870 14.60090017 13.99408821 14.10476254 13.23571509 13.03032228 13.25074253 13.07981809 12.99629694 13.04627141 14.56242132 12.89879031 13.34665223 12.99329224 12.78012962 12.6708775 13.17180229 13.2511865 13.11471839 met1041 10.61471861 0.10103922 0.155882716 0.129353191 0.234671622 0.185542436 0.396324367 0.214259159 13.17225997 14.23325031 13.04079548 13.60262129 12.81476646 13.17923573 0 1 0 1 0 2 13.37413385 0.984905648 0.149831073 0 0 0 0 C14H42O5Si6 9.825917218 black 0.141404665 0.089677339 0.156977569 0.158631691 0.117157082 0.191859375 0.243309698 0.224902161 0.235803007 0.640688824 0.199313267 0.348971009 0.225617297 0.188856756 0.142153255 0.230630873 0.237929938 0.174216665 27099 0.861022 103 12342 41.419998 107.049652 -225 (E/Z)-o-Isocyano-?methoxy-?-phenylstrene C16H13NO 810 971 83.10% w9n11 280898 " N-(3,5-Diisopropyl-4-hydroxy)phenylacetamide" C14H21NO2 740 874 12.10% w9n11 280581 1-methyl-5-ethyl-5-(3-oxocyclohexenyl)barbituric acid C13H16N2O4 695 820 2.57% w9n11 363084 met_554 348874 249062 215169 116086 67057 80297 73030 66714 72675 84267 70892 54040 88645 72366 59536 114688 115874 117108 18.41234656 17.9261454 17.71511071 16.82483447 16.03310032 16.29305847 16.15620161 16.02570192 16.14917155 16.36268014 16.11333521 15.72174005 16.43575164 16.14302441 15.86147468 16.80735492 16.82219736 16.83748011 met554 13.88744589 0.03091904 1.050840424 1.165176548 1.095166523 1.133695842 1.093364559 1.220660774 16.38366442 18.01786756 16.11035836 16.06591847 16.14675024 16.82234413 0 1 1 1 0 3 16.63264775 0.985030445 0.070117655 0 0 1 1 C16H13NO 2.584491964 black 0.335882837 0.404685998 0.258516185 0.39499775 0.427136261 0.081253738 0.199455577 0.015276962 -0.002490371 0.41601169 0.10154387 -0.211537388 0.182529399 0.362552583 0.260184141 0.458088972 0.369972167 0.462482025 20606 0.85521 173 12137 40.731998 125.005463 -1323 3-(trimethylsilyl)benzothiophene C11H14SSi 489 667 19.30% 17983-31-2 w9n11 197468 " 2,6-Dimethyltridecanenitrile" C15H29N 473 568 11.10% 73105-75-6 mainlib 108996 " 2,6-Dimethyltridecanenitrile" C15H29N 473 568 11.10% 73105-75-6 w9n11 247254 met_364 56319 33307 31969 26949 24079 23112 23278 22813 20366 78257 24240 21412 22515 20632 19725 35456 29335 28782 15.7813341 15.02353779 14.964386 14.71794412 14.55548786 14.49635449 14.50667949 14.47756856 14.31387503 16.25593218 14.56510208 14.38613194 14.45859886 14.33259606 14.26773768 15.11374217 14.84033537 14.81287922 met364 17.81818182 0.006703 0.55109419 0.409482575 0.625023107 0.62337099 0.81136436 0.695922517 14.58992882 15.2564193 14.43270769 15.0690554 14.35297753 14.92231892 0 1 0 1 0 2 14.80669577 0.985360208 0.048467697 0 0 1 1 C11H14SSi 3.068974495 black 0.97351648 -1.255579027 -1.266897303 -0.14612899 -1.021077498 -0.996562187 -0.136516034 0.621022638 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.29954256 -0.944790729 -0.967098111 41246 1 27 12137 40.731998 125.005463 -625 " Benzene, 1,1'-sulfonylbis- (CAS)" C12H10O2S 763 849 13.90% 127-63-9 w9n11 230318 3-Thienyl isocyanate C5H3NOS 759 860 11.70% w9n11 29664 " Thiazolo[3,2-c]-1,2,3-triazole" C4H3N3S 747 846 7.81% w9n11 29645 met_912 56319 33307 31969 26949 24079 23112 23278 22813 20366 78257 24240 21412 22515 20632 19725 35456 29335 28782 15.7813341 15.02353779 14.964386 14.71794412 14.55548786 14.49635449 14.50667949 14.47756856 14.31387503 16.25593218 14.56510208 14.38613194 14.45859886 14.33259606 14.26773768 15.11374217 14.84033537 14.81287922 met912 17.81818182 0.006703 0.55109419 0.409482575 0.625023107 0.62337099 0.81136436 0.695922517 14.58992882 15.2564193 14.43270769 15.0690554 14.35297753 14.92231892 0 1 0 1 0 2 14.80669577 0.985360208 0.048467697 0 0 1 1 C12H10O2S 3.068974495 black 1.162858101 1.237454798 0.826347371 1.49146711 1.556755789 1.595443059 1.695427673 1.70812085 1.823552874 1.467905411 1.636174818 1.777673524 1.741222644 1.765607307 1.768285918 1.205424131 1.160822067 1.294962159 31454 1 37 9702 32.563 55.054375 -591 " 1-Hexene, 3,3-dimethyl-" C8H16 773 830 15.40% 3404-77-1 mainlib 34219 " 1-Hexene, 3,3-dimethyl-" C8H16 772 830 15.40% 3404-77-1 w9n11 18464 " Ethyl (E)-2',2'-difluorohexadec-13-enoate" C18H32F2O2 770 959 13.60% w9n11 513087 met_745 81244 64848 78209 19089 24920 21220 20800 13085 13953 21217 19329 16438 13777 17886 28490 21805 27376 20968 16.30997365 15.98477446 16.25504702 14.22045391 14.60501645 14.37313704 14.34429591 13.6756263 13.76828773 14.37293306 14.23847938 14.00474716 13.74997415 14.12654316 14.798168 14.41237137 14.74062404 14.35590164 met745 8.017316017 0.236837434 0.498113569 0.663190504 0.484635088 0.587432102 0.565761501 0.579924814 14.3995358 16.18326504 13.92940331 14.20538653 14.2248951 14.50296568 0 1 1 1 0 3 14.60918313 0.985649619 0.267428936 0 0 0 0 C8H16 1.690703406 black 1.549404304 1.452598102 1.528339801 1.611298442 1.645111642 1.681397909 1.683183192 1.623043529 1.572487674 1.836101391 1.68418728 1.617541526 1.76570546 1.710299862 1.677220551 1.791909734 1.764767657 1.722630689 6675 1 7 2898 9.734 83.040543 -1169 5-Iminopyrrolidine-2-carbonitrile C5H7N3 668 714 24.60% w9n11 15552 (exo)-6-Hydroxyethylbicyclo[3.2.0]heptan-2-one C9H14O2 653 710 14.90% w9n11 75185 endo-d2-2-exo-Acetoxynorbornan-7-one C9H10D2O3 650 685 13.20% 79640-28-1 w9n11 103666 met_80 1079 885 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 10.07547915 9.789533645 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met80 15.65367965 0.015738588 -1.01630962 -1.137838207 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.610265693 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.094680566 0.985827289 0.048467697 0 0 1 1 C5H7N3 8.530978323 black 0.383226885 0.42963214 0.12165551 0.786337729 0.765822896 0.805895945 0.935657452 0.92161337 1.126865454 0.699379067 0.80032194 1.003623431 0.981016882 1.005250951 0.962224157 0.385119996 0.376484387 0.441873688 44325 1 27 2981 10.013 104.061806 -331 " 5,6-BIS(METHYLIDENE)-2-NORBORNEN-7-ONE" C9H8O 789 934 67.80% 57297-57-1 w9n11 39471 Styrene C8H8 746 871 15.00% 100-42-5 w9n11 13739 " 2H-Inden-2-one, 1,3-dihydro- (CAS)" C9H8O 724 847 5.91% 615-13-4 w9n11 39463 met_965 65620 57993 63468 45304 40440 52989 51894 46197 51738 43805 44377 87254 49456 47361 50582 49303 50962 56896 16.00184797 15.82359115 15.95374176 15.46735081 15.30349538 15.69340528 15.66328012 15.49551155 15.65893667 15.41880793 15.43752452 16.41293365 15.59385794 15.53141192 15.62633646 15.58938781 15.63713428 15.79603961 met965 16.9004329 0.009656218 0.801198061 0.592554409 0.953765871 0.973749133 1.007614817 0.903404009 15.48808382 15.92639363 15.60590944 15.75642203 15.58386877 15.67418723 0 0 0 0 0 0 15.70935622 0.985914611 0.048467697 0 0 1 1 C9H8O 10.39267013 black 0.847400232 0.914389661 0.607668023 1.218445861 1.290917296 1.262164184 1.42970594 1.452668246 1.545828268 1.168724715 1.294079297 1.441245822 1.394645108 1.49342322 1.421896752 0.916405712 0.889782037 1.005023702 26706 1 7 13744 46.124001 209.03006 -388 " 7,8-Dihydro-6(9H)-(methylene)pyrrolo[1,2-a]indole-10-carbaldoxime" C14H14N2O 804 804 52.60% w9n11 256032 4-(Chloromethyl)-3-methyl-5-phenylisoxazole C11H10ClNO 779 779 16.00% w9n11 200533 2-(5-CHLORO-2-METHOXYPHENYL)PYRROLE C11H10ClNO 778 778 15.40% 69640-07-9 w9n11 200519 met_547 500 500 500 500 500 500 500 500 1874 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.87190524 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met547 15.79220779 0.01491381 -1.01630962 -1.313702649 -0.731746482 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 9.601157936 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.092859015 0.986024777 0.048467697 0 0 1 1 C14H14N2O 4.531915174 black 0.606121988 -1.255579027 -1.266897303 -1.031289174 0.210944428 0.520279137 0.194191918 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 0.411698962 -0.902007961 0.760073529 0.526694427 -0.944790729 0.398183661 47749 1 187 12720 42.688 355.070313 -452 " 3,5-Diphenyl-2-(3',4'-dimethoxyphenyl)-pyrrole" C24H21NO2 723 764 72.30% w9n11 598123 " 6,6-Dimethyl-9-ethoxy-10-propionyl-4-propyl-2H,6H-benzo[1,2-b:3,4:b']dipyran-2-one" C22H26O5 666 693 13.50% w9n11 627106 BAICALINE C20H21NO5 646 688 6.16% w9n11 597605 met_1072 44429 42500 51672 22939 18415 21068 20972 20033 21316 33243 19368 10295 22920 17602 16477 18904 21954 28569 15.43921405 15.37517522 15.6570951 14.48551488 14.16859378 14.36276574 14.35617683 14.29009086 14.37964912 15.02076296 14.24138736 13.32965621 14.48431942 14.10345174 14.00816597 14.20640391 14.4221962 14.80216292 met1072 10.40692641 0.108528626 0.481038014 0.47324729 0.599365423 0.579266949 0.562607036 0.57248558 14.33895813 15.49049479 14.34197227 14.19726885 14.19864571 14.47692101 0 0 1 1 0 2 14.54106053 0.986101262 0.159194899 0 0 0 0 C24H21NO2 8.31780156 black 0.373485085 0.459168945 0.587087841 0.506919031 0.435919011 0.500276001 0.607027706 0.585873671 0.605194893 0.771160407 0.572591017 0.344069683 0.646857922 0.567313683 0.523629242 0.517932411 0.561114857 0.638409473 21943 1 71 12720 42.688 355.070313 -429 " 3,5-Diphenyl-2-(3',4'-dimethoxyphenyl)-pyrrole" C24H21NO2 714 730 68.70% w9n11 598123 " 6,6-Dimethyl-9-ethoxy-10-propionyl-4-propyl-2H,6H-benzo[1,2-b:3,4:b']dipyran-2-one" C22H26O5 667 687 14.40% w9n11 627106 " 9-Methyl-6,7-dihydro-5H-indolo[2',3':4,5]pyrrolo[3',4':6,7]azepino[3,2,1-ij]quinoline-1,3(2H,11H)-dione" C22H17N3O2 662 707 11.60% w9n11 597971 met_415 44429 42500 51672 22939 18415 21068 20972 20033 21316 33243 19368 10295 22920 17602 16477 18904 21954 28569 15.43921405 15.37517522 15.6570951 14.48551488 14.16859378 14.36276574 14.35617683 14.29009086 14.37964912 15.02076296 14.24138736 13.32965621 14.48431942 14.10345174 14.00816597 14.20640391 14.4221962 14.80216292 met415 10.40692641 0.108528626 0.481038014 0.47324729 0.599365423 0.579266949 0.562607036 0.57248558 14.33895813 15.49049479 14.34197227 14.19726885 14.19864571 14.47692101 0 0 1 1 0 2 14.54106053 0.986101262 0.159194899 0 0 0 0 C24H21NO2 8.31780156 black 1.610333753 1.556397022 1.584675774 1.665936065 1.65181207 1.618304081 1.663874957 1.616275119 1.551210787 1.74585654 1.627578523 1.519121355 1.643713651 1.658679734 1.659044011 1.674812281 1.674585894 1.661605167 10503 0.907462 80 10403 34.914997 153.090942 -1230 " ethyl-2-[4,4-dimethyl-2-methylenecyclopentanyl]acetate" C12H20O2 578 673 45.00% w9n11 172004 Phlorobutyrophenone C10H12O4 539 633 10.60% 2437-62-9 mainlib 143390 Phlorobutyrophenone C10H12O4 539 633 10.60% 2437-62-9 w9n11 170542 met_164 40098 41609 36383 16975 20818 25769 27259 26968 25545 10848 17017 14427 21003 26939 26381 17967 18959 33061 15.29124266 15.344608 15.15097689 14.05112395 14.34554385 14.65334893 14.73444502 14.71896091 14.64075332 13.40514146 14.0546891 13.81648371 14.35830779 14.71740868 14.68721163 14.13306192 14.21059525 15.01284274 met164 16.74458874 0.010269205 0.484068662 0.410122455 0.699293418 0.690497028 0.438800898 0.565548646 14.35000558 15.26227585 14.69805308 13.75877142 14.5876427 14.45216664 0 0 1 0 0 1 14.55178194 0.986133907 0.048467697 0 0 1 1 C12H20O2 4.384675788 black -0.329758398 -0.232694388 -0.159153173 -0.067087601 -0.09177444 -0.099652094 -0.048744064 -0.18791302 -0.18794551 -0.12717084 -0.122922307 -0.91438692 -0.136828444 -0.126169687 -0.126714123 -0.937350513 -0.013357876 -0.053122613 43334 1 37 10403 34.914997 153.090942 -284 " (2R,3R)-spiro[2,3-dimethyl-1,4-dioxolane-5,1'-3'-cyanocyclopentane]" C10H15NO2 825 971 35.70% w9n11 133672 " 3,6-Difluoroquinol-2(1H)-one" C9H5F2NO 810 957 21.60% w9n11 133159 Phlorobutyrophenone C10H12O4 800 831 15.30% 2437-62-9 mainlib 143390 met_949 40098 41609 36383 16975 20818 25769 27259 26968 25545 10848 17017 14427 21003 26939 26381 17967 18959 33061 15.29124266 15.344608 15.15097689 14.05112395 14.34554385 14.65334893 14.73444502 14.71896091 14.64075332 13.40514146 14.0546891 13.81648371 14.35830779 14.71740868 14.68721163 14.13306192 14.21059525 15.01284274 met949 16.74458874 0.010269205 0.484068662 0.410122455 0.699293418 0.690497028 0.438800898 0.565548646 14.35000558 15.26227585 14.69805308 13.75877142 14.5876427 14.45216664 0 0 1 0 0 1 14.55178194 0.986133907 0.048467697 0 0 1 1 C10H15NO2 4.384675788 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 0.386058789 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 13826 0.998179 55 11379 38.188999 98.036575 -1449 " (4,5-Dimethyl-4H-1,2,4-triazol-3-yl)methanol" C5H9N3O 559 890 24.90% w9n11 32326 " N,N,N',N'-Tetramethyl-(trans-but-2-ene)-diamide" C8H14N2O2 544 836 15.10% 35075-35-5 w9n11 107908 " Dimethyl trans-1,2-Cyclopropanedicarboxylate" C7H10O4 534 823 10.60% w9n11 82587 met_234 18225 19273 17019 12718 11630 9711 9661 10857 11200 12352 11432 9476 12659 11947 12403 13600 13162 13552 14.15363119 14.23429354 14.05485865 13.63458419 13.50556348 13.24540415 13.23795681 13.40633789 13.45121111 13.59245704 13.4807902 13.21006248 13.62787582 13.54436077 13.5984015 13.73131903 13.68409111 13.72621816 met234 18.71861472 0.004666208 0.236802972 0.104891163 0.325221216 0.406352243 0.34509486 0.361947693 13.46185061 14.14759446 13.36516861 13.42776991 13.5902127 13.7138761 0 1 1 0 0 2 13.64892435 0.986293884 0.048467697 0 0 1 1 C5H9N3O 2.567141783 black -0.100066709 -0.121424892 -0.12223443 0.025276615 0.036088917 0.039234381 -0.929047357 -0.000795335 -0.103867139 0.153784216 -0.011864298 -0.91438692 0.072251718 0.015774467 -0.914764625 0.115493656 0.109110728 0.088445266 17060 0.907397 205 12427 41.705002 193.122299 -527 " 3,4-Diethylthioquinoline" C13H15NS2 594 772 86.00% w9n11 320497 " Diethyl [2-isopropyl-5,5-dimethyl-4-oxohexyl]phosphonate" C15H31O4P 506 909 7.50% w9n11 480579 methoxyphthaians C12H12O6 481 742 2.28% 104172-47-6 w9n11 328426 met_293 94992 500 53752 500 28369 500 500 500 500 500 17096 500 500 500 500 34144 500 29735 16.5355184 8.965784285 15.71403081 8.965784285 14.79202768 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 14.06137119 8.965784285 8.965784285 8.965784285 8.965784285 15.05934446 8.965784285 14.85987446 met293 6.406926407 0.379181431 -0.472448571 0.008090758 -0.907767027 -0.909665007 -0.448098564 0.154760784 10.90786542 13.7384445 8.965784285 10.66431325 8.965784285 12.96166773 0 1 1 1 0 3 11.05919881 0.986316062 0.409803262 0 0 0 0 C13H15NS2 4.630674733 black 0.526154016 0.41240004 0.400275115 -1.031289174 0.448149662 -0.996562187 -0.133061741 -0.899620229 0.101445762 0.075506234 0.264513984 -0.150222564 -0.912222436 0.423505919 0.165998916 -0.937350513 -0.944790729 0.023940562 46812 1 120 12798 42.950001 251.163559 -639 2-Ethyl-4-(3-pyridyl)-1(2H)-phthalazinone C15H13N3O 728 989 44.40% w9n11 326984 " (9 S / R)-2-Oxo-3,5a,6,9-tetramethyl-6-(hydroxymethyl)-perhydrobenzofurano[6,7-c]pyran-6-one" C15H22O5 705 752 16.20% w9n11 414930 " 2-Acetamido-6-hydroxy-1,3-dicyanoazulene" C14H9N3O2 698 944 12.40% w9n11 326655 met_1021 102529 89989 73872 40018 33212 1247 13800 11518 9314 18060 12614 7545 2131 1134 1323 24268 22335 28497 16.6456725 16.45746104 16.17274002 15.28836145 15.01941698 10.28424575 13.75238065 13.49160261 13.18518517 14.14051027 13.62273822 12.88130519 11.05731488 10.14720492 10.36959735 14.5667676 14.44701863 14.79852243 met1021 14.21645022 0.027309568 0.257981752 0.728720997 0.357449083 -0.466591524 0.378650512 0.607792144 13.53067473 16.42529119 13.47638947 13.54818456 10.52470572 14.60410289 0 1 0 1 0 2 13.71573476 0.986507465 0.065061594 0 0 1 1 C15H13N3O 5.847812646 black 0.707483355 0.748720235 0.7299594 0.730651902 0.674183826 -0.630890472 0.434966719 0.363093593 0.274286938 0.520587578 0.400590073 0.214773884 -0.321329349 -0.564133443 -0.514311779 0.618002851 0.567965557 0.637408025 31856 1 27 4237 14.227 81.033508 -1187 " Methyl 2,2-Difluoro-7-oxooctanoate" C9H14F2O3 607 812 30.70% w9n11 202394 2-furfuryl 2-oxo-3-pentyl disulfide C10H14O2S2 578 778 8.69% mainlib 49842 2-furfuryl 2-oxo-3-pentyl disulfide C10H14O2S2 578 778 8.69% w9n11 742274 met_750 63745 62841 59959 48893 28713 39674 28007 23845 32926 38212 57925 48629 52998 31994 38255 48343 50765 51086 15.96002456 15.93941852 15.8716887 15.57734031 14.80941645 15.27590624 14.77349984 14.54139916 15.00693964 15.22173815 15.82189852 15.5695293 15.6936503 14.96551375 15.2233607 15.56101938 15.63154655 15.64064036 met750 17.88744589 0.006519716 0.726697065 0.591446036 0.720305233 0.890882008 0.94346373 0.886014656 15.22088767 15.92371059 14.77394621 15.53772199 15.29417492 15.61106876 0 1 0 0 0 1 15.4281245 0.986567594 0.048467697 0 0 1 1 C9H14F2O3 5.695755114 black 0.727487463 0.76626124 1.0495846 -1.031289174 -1.021077498 0.260809327 1.394796071 1.330529238 1.342563291 1.991296497 2.221002097 2.33743015 1.126286037 1.127301349 1.142026694 2.242569643 2.224051023 2.177262359 30668 1 27 13253 44.477001 218.179489 -630 " 5,6,8-Trimethoxy-7-methyl-2-(1-morpholino)-4-phenylquinoline" C23H26N2O4 673 673 47.30% w9n11 667357 Vinyldimethylsilyl derivative of cannabinol C25H34O2Si 669 669 40.00% w9n11 667690 " 7,9-Dimethoxy-6,6-dimethyl-1,2-diphenyl-6H-pyrrolo[3,2,1-ij]quinoline" C27H25NO2 618 618 8.05% w9n11 668886 met_705 1012 870 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 9.982993575 9.764871591 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met705 16.70995671 0.010410436 -1.01630962 -1.148572171 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.571216483 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.086870724 0.986674572 0.048467697 0 0 1 1 C23H26N2O4 4.905445154 black -1.418631617 -1.255579027 -1.266897303 1.660321585 1.579697531 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 16536 1 116 11247 37.745998 97.101028 -1424 (R)-5-(2-Acetyl-2-p-tolylethyl)-3-methylisoxazole C15H17NO3 581 958 31.00% w9n11 349820 Ethyl 4-(3-oxocyclohexyl)butanoate C12H20O3 574 923 23.70% w9n11 215228 (S)-(-)-1-(2-Furyl)-3-buten-1-ol C8H10O2 571 918 20.90% w9n11 47156 met_280 95290 97257 91789 30888 32022 30460 30107 30456 32202 22401 29949 24248 25413 28110 27184 23409 27582 38904 16.5400372 16.56951447 16.48603365 14.91475884 14.9667758 14.89462832 14.87781134 14.89443885 14.97486267 14.45127552 14.87022021 14.56557814 14.63327907 14.77879583 14.73047014 14.51477569 14.75143945 15.24763088 met280 13.33333333 0.03803761 0.644589066 0.757900834 0.760084441 0.726357078 0.685653036 0.67216626 14.92538765 16.53186177 14.91570429 14.62902462 14.71418168 14.83794867 0 1 1 1 1 4 15.12574421 0.986753937 0.079446569 0 0 1 1 C15H17NO3 2.57248538 black 1.644179879 1.366080804 1.452025831 0.969734783 0.867597316 0.874285703 1.062343115 0.959238001 0.904474013 1.065393461 1.018724143 1.025721532 1.05475766 1.006473676 1.03830734 0.997466066 0.99015154 0.944694113 30100 1 32 14593 48.973 203.153595 -664 Dibenzopyrene C24H14 658 661 67.50% w9n11 472535 Ethyl 3-(nonafluorobutoxy)but-2-enoate C10H9F9O3 632 634 20.20% w9n11 581530 " 4H-2-(p-nitroanilino)-1-benzothiopyran-4-one 1,1-dioxide" C15H10N2O5S 601 655 5.51% 116884-87-8 w9n11 541186 met_666 500 500 1668 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 10.70390357 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met666 9.108225108 0.16758243 -1.01630962 -1.153173697 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.545157381 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.081658904 0.987240809 0.197886007 0 0 0 0 C24H14 4.14827752 black 0.867735185 0.46993368 0.483239849 -1.031289174 -1.021077498 -0.542568363 -0.929047357 0.522954046 0.186910592 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.181599991 -0.944790729 -0.967098111 47821 1 31 6992 23.469999 344.992859 -315 " 4,6,7-Triphenylimidazole[4,5-c]pyridine" C24H17N3 811 820 24.30% 85731-48-2 w9n11 581439 " 1,4,4a,5-Tetrahydro-2,7-bis(p-fluorophenyl)-[1,8]naphthyridine-4a-carbonitrile" C21H15F2N3 808 832 21.50% w9n11 581086 " 11-(3',4'-Dichlorophenyl)-2,3,4,11-tetrahydropyrido[2,3-d]pyrimido[1,2-a]pyrimidin-6(6H)-one" C16H12Cl2N4O 802 802 16.90% w9n11 577690 met_1078 60143 56391 82415 72132 58150 61496 70402 62054 83046 78833 74633 79483 77222 66771 52786 91055 97396 80249 15.87610921 15.78317731 16.33061932 16.13835181 15.82749157 15.90820495 16.10332879 15.92123659 16.34162306 16.26651206 16.18752606 16.27835871 16.2367243 16.02693403 15.68786773 16.47445062 16.5715749 16.29219579 met1078 16.38095238 0.011848925 0.932299743 0.612154692 1.098200775 1.087378318 1.144621196 1.11678936 15.95801611 15.99663528 16.12206281 16.24413227 15.98384202 16.44607377 0 0 0 0 0 0 16.15854923 0.987589658 0.048467697 0 0 1 1 C24H17N3 14.6993129 black 0.494435979 0.56832452 0.773703576 0.967522547 0.900477304 0.928899379 1.104905465 1.040967116 1.148729744 1.125775483 1.113669423 1.194418683 1.141942207 1.11741043 1.002782318 1.147752905 1.154318127 1.048297048 34077 1 15 773 2.605 75.026154 141 " Silanol, trimethyl-" C3H10OSi 948 948 16.00% 1066-40-6 w9n11 6731 " Silanol, trimethyl-" C3H10OSi 948 948 16.00% 1066-40-6 mainlib 45121 " Silanol, trimethyl- (CAS)" C3H10OSi 931 954 16.00% 1066-40-6 w9n11 6730 met_813 797615 669218 842233 492578 381377 698758 730082 695378 741218 272353 600642 469311 699459 633479 609233 510207 477723 514135 19.60533302 19.35211672 19.68385988 18.90999267 18.54085831 19.41443337 19.47769899 19.4074379 19.49953839 18.05511823 19.19614583 18.84018475 19.41587997 19.27293727 19.21663456 18.96072317 18.86581481 18.9717877 met813 15.98268398 0.013847212 1.767193322 1.584262134 2.034563751 2.031748037 1.839422053 1.803696842 18.95509478 19.54710321 19.46155843 18.69714961 19.30181727 18.93277523 0 0 1 0 1 2 19.18808075 0.987857777 0.048467697 0 0 1 1 C3H10OSi 28.80082687 black 1.426292194 1.399157828 1.417185155 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 1.76176463 -0.89416719 1.828106074 0.588080362 1.91332889 1.838791221 -0.937350513 0.386507424 -0.967098111 46039 1 209 12837 43.081001 246.10434 -157 2-Methyl-4-(2'-pyridyl)-6-(2'-pyridyl)pyridine C17H14N2 867 964 56.90% w9n11 313456 " 8,9-Dimethyl-11H-indolo[3,2-c]quinoline" C17H14N2 838 935 16.10% w9n11 313461 " 6-imino-1-isopropyl-5,6-dihydro-5-phenyl-1,3,5-triazine-2,4(1H,3H)-dione" C12H14N4O2 825 922 10.40% 103890-08-0 w9n11 311152 met_1002 564836 405798 394073 238061 163235 180040 131607 135334 119687 430606 209938 106510 241095 146581 145270 309873 226347 234298 19.10747252 18.63040223 18.58810338 17.86097177 17.3165909 17.45795794 17.0058767 17.04616481 16.86890693 18.7160089 17.6796038 16.70062936 17.87924221 17.16133859 17.14837727 18.24131753 17.78817666 17.83798511 met1002 11.82683983 0.065945175 1.374592389 1.372755811 1.33724357 1.489076272 1.555916573 1.534002565 17.54517354 18.77532604 16.97364948 17.69874735 17.39631936 17.95582643 0 1 0 1 0 2 17.75997373 0.987905376 0.118548209 0 0 0 0 C17H14N2 5.712595675 black 1.389012788 1.330061978 1.399192666 1.447572816 1.317485178 1.358719174 1.362100339 1.354824701 1.294805671 1.823049526 1.528506786 1.316193407 1.605981548 1.441838818 1.41940845 1.638399321 1.490085919 1.473522455 24200 1 173 12837 43.081001 246.10434 143 " 1,3-Diphenyl-4-pyrazolethiocarboxamide" C16H13N3S 833 889 73.70% w9n11 406822 Sulphasomidine C12H14N4O2S 809 915 24.70% 515-64-0 w9n11 402462 2-Methyl-4-(2'-pyridyl)-6-(2'-pyridyl)pyridine C17H14N2 664 960 0.74% w9n11 313456 met_473 564836 405798 394073 238061 163235 180040 131607 135334 119687 430606 209938 106510 241095 146581 145270 309873 226347 234298 19.10747252 18.63040223 18.58810338 17.86097177 17.3165909 17.45795794 17.0058767 17.04616481 16.86890693 18.7160089 17.6796038 16.70062936 17.87924221 17.16133859 17.14837727 18.24131753 17.78817666 17.83798511 met473 11.82683983 0.065945175 1.374592389 1.372755811 1.33724357 1.489076272 1.555916573 1.534002565 17.54517354 18.77532604 16.97364948 17.69874735 17.39631936 17.95582643 0 1 0 1 0 2 17.75997373 0.987905376 0.118548209 0 0 0 0 C16H13N3S 5.712595675 black 0.875529556 0.891020147 0.896752877 0.991496017 0.894633861 0.795325432 0.657579489 0.605097953 0.473729683 0.768682183 0.65721161 0.527542768 0.720724814 0.716935059 0.736773572 0.924314418 0.844123129 0.941690763 41228 1 39 829 2.792 155.015762 116 " 1-(Naphthalen-2-yl)-2,2-diphenylethanone" C24H18O 945 982 57.60% 113487-88-0 w9n11 524095 " 3,4-Benzo-2-sulfoxybicyclo[3.1.0]hex-3-ene" C9H8O2S 917 917 16.60% w9n11 129924 " 3-Ethoxycarbonyl-6-[(S)-1-(2-naphthyl)ethoxy]-3-phenyl-5,6-dihydro-4H-1,2-oxazine" C19H21NO4 898 934 8.07% w9n11 535118 met_911 526776 445655 535166 349141 314873 355850 459358 396432 331906 313894 333325 339142 452721 341085 290863 413272 428616 436420 19.00683009 18.76556777 19.02962694 18.41345026 18.26441053 18.44090971 18.80925943 18.5967139 18.34041518 18.25991793 18.34657 18.37152994 18.7882627 18.37977178 18.14998026 18.6567321 18.70932618 18.73535769 met911 16.48484848 0.011375146 1.605261858 1.416300546 1.788632641 1.786073479 1.735069575 1.73948223 18.3729235 18.93400827 18.5821295 18.32600595 18.43933825 18.70047199 0 0 1 0 0 1 18.59639079 0.987983298 0.048467697 0 0 1 1 C24H18O 55.52140473 black -0.072940849 -0.13333772 -0.207211776 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 13720 1 35 10171 34.135998 81.064293 -1187 " 5,5-DIDEUTERIO-TRANS-8-METHYL-HYDRINDAN-2-ONE" C10H14D2O 602 737 45.40% 54725-12-1 w9n11 72290 2-Nitrocyclododecanone C12H21NO3 576 681 13.60% 95338-32-2 w9n11 258006 " 4,8-Dimethyldecan-1-al" C12H24O 563 654 8.78% w9n11 142292 met_228 5387 500 2585 1364 1776 1699 2052 2695 2639 564 2325 1967 1464 2335 1984 500 1981 2559 12.39526635 8.965784285 11.33594857 10.41362793 10.79441587 10.73047014 11.00281502 11.39606956 11.36577564 9.139551352 11.183015 10.94178124 10.51569984 11.18920683 10.95419631 8.965784285 10.95201316 11.32136443 met228 12 0.061968804 -0.547976768 -0.778324588 -0.266627271 -0.362674913 -0.508417129 -0.551025259 10.64617131 10.89899973 11.25488674 10.4214492 10.88636766 10.41305396 0 0 1 0 1 2 10.77495146 0.988048192 0.113278556 0 0 0 0 C10H14D2O 2.374745071 black -1.418631617 -0.554726833 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 17997 1 9 15256 51.197002 133.041718 -108 p-Methylphenyl 2-(o-methylphenyl)-2-propyl sulfone C17H20O2S 953 953 17.20% w9n11 432587 (S)-3-(2-Hydroxypropionyl)benzaldehyde C10H10O3 948 948 13.80% w9n11 125585 4-Methyl-4-(4'-methylphenyl)-1-pentene C13H18 938 938 9.76% w9n11 118697 met_310 500 500 500 500 500 500 500 500 500 500 500 500 1491 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.54206454 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met310 15.75757576 0.015116027 -1.01630962 -1.313702649 -0.907767027 -0.761222983 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 9.491211037 8.965784285 0 0 0 0 0 0 9.070869635 0.988415074 0.048467697 0 0 1 1 C17H20O2S 2.598623216 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 31146 1 53 8595 28.848 87.044037 -746 Ring-cleabvage product C9H14O4 670 937 63.00% 97732-88-2 w9n11 145095 " 3-spiro[2'-(1',3'-Dioxacyclohexane)]-2,2-dimethyl-2-oxacyclopropane" C7H12O3 626 828 13.70% w9n11 56801 (2S)-2-Methyldecanal C11H22O 589 766 3.32% w9n11 110195 met_737 166214 23177 22777 27154 15633 10077 14232 13840 10735 29532 12243 25264 9854 10814 10220 22573 13359 13676 17.34268238 14.50040622 14.47529012 14.72887711 13.93230704 13.29877858 13.7968508 13.75655632 13.39003457 14.84999144 13.5796695 14.62479546 13.26649376 13.40061264 13.31910758 14.46231055 13.7055244 13.73935871 met737 5.108225108 0.530009369 0.38322304 0.461740634 0.405230932 0.332059329 0.609575761 0.432788121 13.98665424 15.43945957 13.6478139 14.35148547 13.32873799 13.96906455 0 1 0 1 1 3 14.14731229 0.988643917 0.56271318 0 0 0 0 C9H14O4 3.017333507 black 0.308917261 0.477940131 0.511460014 0.609427613 0.610063926 0.693048121 0.828035308 0.829466988 0.823325622 0.883162717 0.706334799 0.771079249 0.987744747 1.043610163 1.015940645 0.640503774 0.593110752 0.647867108 19155 1 17 13106 43.983002 71.08577 -781 " (S)-3-Ethoxy-3,7-dimethyloctane" C12H26O 649 935 30.20% w9n11 147123 " 2,3-O-(2',4'-dimethylpentan-3'-ylidene)-4?-C-methyl-2C-(1""-methyl-1""-hydroxyethyl)-DL-erythrono-1,4-lactone" C15H26O5 629 857 13.80% 118907-94-1 w9n11 426353 (E)-2-Methylhex-4-en-3-ol C7H14O 589 999 3.19% w9n11 20840 met_327 236544 3.31E+06 2.78E+06 281813 283432 204633 130438 896290 493572 25727 133310 241846 176480 126449 114198 359896 339407 301307 17.85174904 21.65839979 21.40665345 18.10437864 18.11264312 17.64267929 16.9930047 19.77360607 18.91290103 14.65099562 17.02442548 17.88372915 17.42914517 16.9481961 16.80117786 18.45722054 18.37265679 18.20087466 met327 7.428571429 0.283023434 1.488589051 1.787225654 1.778427454 1.393356571 1.223209582 1.641032671 17.95323369 20.30560076 18.55983727 16.51971675 17.05950638 18.343584 0 0 1 1 0 2 18.15764903 0.988742191 0.314664003 0 0 0 0 C12H26O 1.616210053 black 1.13279555 1.247891709 1.216562476 0.909768656 0.848633558 0.724356459 1.058954912 1.268178884 1.033361543 1.034022074 0.684315685 1.250048396 0.76929488 0.943021217 0.911525385 0.993638326 1.145367486 0.989685731 6749 1 22 9803 32.901001 83.048798 -559 " Methyl 14?,16-dihydroxyandrostan-18-isopimarate" C21H36O4 669 843 80.10% w9n11 591834 2-(ethoxymethyl)-3-butylcyclopent-2-enone C12H20O2 607 784 13.70% 124177-33-9 w9n11 172056 " (+)-(4R)-C-4-Acetyl-r-1,2-epoxy-1-methylcyclohexane" C9H14O2 564 887 3.01% 57129-05-2 w9n11 74932 met_84 500 1439 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 10.49085088 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met84 9.108225108 0.16758243 -1.01630962 -1.177698834 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.474139815 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.067455391 0.98878725 0.197886007 0 0 0 0 C21H36O4 2.524202774 black 1.621131266 1.606346946 1.349362615 1.940398901 2.018122679 2.009205321 2.153670523 2.150616652 2.307979776 1.84932057 1.995004371 2.224084176 2.15669609 2.228173913 2.201431313 1.672905895 1.614979113 1.774217283 25963 0.999329 76 14034 47.097 201.120483 -464 5-hydroxy-1-methoxy-2-(2'-methylprop-2'-enyl)anthraquinone C19H16O4 687 687 51.50% w9n11 487012 5-hydroxy-1-methoxy-2-(2'-methylprop-1'-enyl)anthraquinone C19H16O4 680 680 39.40% w9n11 487011 1-hydroxy-5-methoxy-2-(2'-methylprop-1'-enyl)anthraquinone C19H16O4 625 625 7.64% w9n11 487013 met_520 1384 976 548 578 500 500 500 500 500 500 500 500 500 500 500 500 500 500 10.43462823 9.930737338 9.098032083 9.174925683 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met520 15.41125541 0.017288269 -0.996882161 -1.079889184 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.035498084 9.821132549 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.136853938 0.98890692 0.049974622 0 0 1 1 C19H16O4 4.270345946 black 1.206535653 -1.255579027 1.387445847 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29936 0.999999 65 13801 46.314999 295.118256 191 " 1-(2-Hydroxy-4,5-dimethoxybenzyl)isoquinoline" C18H17NO3 884 895 65.10% w9n11 451725 " 7-methyl-2,4-diphenylquinoline" C22H17N 864 875 29.70% 87797-61-3 w9n11 452185 " 9-(2,6-diethylphenyl)-2,8-dimethyl-9-h-purin-6-amine" C17H21N5 773 783 2.50% 100633-96-3 w9n11 451476 met_656 1353 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 10.40194612 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met656 15.41125541 0.017288269 -1.01630962 -1.181172717 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.444504898 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.061528407 0.989433999 0.049974622 0 0 1 1 C18H17NO3 6.371980187 black -0.489744424 0.231117948 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10320 1 16 8106 27.208 108.068489 -527 9-Ethyladenine C7H9N5 595 900 56.20% w9n11 92068 " 4(1H)-Pteridinone, 2-amino-" C6H5N5O 573 635 22.20% 2236-60-4 w9n11 91893 " 4(1H)-Pteridinone, 2-amino- (CAS)" C6H5N5O 571 634 22.20% 2236-60-4 w9n11 91892 met_158 15029 10289 9621 2630 500 500 500 500 500 500 500 500 500 500 500 500 500 500 13.8754614 13.32881515 13.23197114 11.36084708 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met158 14.33766234 0.026083508 -0.793828638 -0.077528238 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.764138551 13.47874923 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.868377274 0.989437096 0.063663004 0 0 1 1 C7H9N5 3.971937996 black -1.418631617 -0.367227165 -1.266897303 -1.031289174 -1.021077498 -0.996562187 0.000975627 0.025996063 0.291833051 -0.287403808 -0.89416719 0.054920401 -0.912222436 0.065638414 0.105200899 -0.937350513 -0.944790729 -0.465409716 25822 1 31 14883 49.945999 199.045944 -343 " 2,6-Bis(methylthio)-4-phenylpyridine" C13H13NS2 631 729 87.20% 122913-45-5 w9n11 314697 " (2S)-N-[3'-(1"",12""-Dicarba-closo-dodecaborane(12)-1""-yl)propionyl]borane-10,2-sultam" C15H31B10NO3S 518 887 5.36% w9n11 696651 " 5-chloro-2,4-dihydroxy-6-methyl-3-(3-methyl-2-butenyl)-benzaldehyde" C13H15ClO3 461 636 1.00% 53939-17-6 w9n11 334533 met_513 1250 500 500 500 500 500 500 500 500 536 500 500 500 500 500 500 500 500 10.28771238 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.06608919 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met513 16.22510823 0.012595388 -1.01630962 -1.19171428 -0.907767027 -0.909665007 -0.910817267 -0.949746451 8.965784285 9.406426983 8.965784285 8.999219253 8.965784285 8.965784285 0 0 0 0 0 0 9.060599818 0.989535402 0.048467697 0 0 1 1 C13H13NS2 3.985223001 black 1.475132813 1.416440233 1.482440953 0.971741916 0.914689624 0.741378953 1.174145536 1.588415549 1.185365146 1.272003809 0.761788161 1.627204643 -0.912222436 0.883161486 0.833044147 1.051186264 1.20095916 1.11513983 26489 1 8 14299 47.986 207.131104 130 " 2,2'-di-O-methylstenosporic acid" C25H32O7 852 852 88.60% w9n11 729221 " (4S )-4-(Methoxymethyl)-2-methyl-2-phenyl-1,3-dioxan" C13H18O3 735 924 5.04% w9n11 243255 " p-Nitrophenyl-1,2,5-thiadizole" C8H5N3O2S 709 709 1.51% w9n11 200125 met_544 500 500 500 500 500 500 500 500 500 1320 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.36632221 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met544 16.69264069 0.010481752 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.787442442 -0.949746451 8.965784285 8.965784285 8.965784285 9.432630261 8.965784285 8.965784285 0 0 0 0 0 0 9.05915348 0.989693386 0.048467697 0 0 1 1 C25H32O7 4.31649031 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -0.133460432 -0.715629857 -0.929047357 -0.632463452 -0.784276622 -0.766680963 -0.747349337 -0.852637451 -0.660161639 -0.634152326 -0.914764625 -0.937350513 -0.63085312 -0.967098111 40121 1 41 1888 6.346 133.013626 -176 " 4-Amino-5-methyl-5H-1,2-oxathiole 2,2-dioxide" C4H7NO3S 768 768 70.80% w9n11 64108 1-(2-Aminophenyl)ethanone oxime C8H10N2O 661 685 4.70% w9n11 65973 " 3,4-Dihydro-4,4-dimethyl-2H-1,2-benzisothiazine" C10H13NS 650 672 3.22% w9n11 128554 met_896 282210 140458 309531 131403 108318 274982 210563 190905 227979 106013 173764 168876 193207 128112 112980 182033 185561 172668 18.10640958 17.09977927 18.23972438 17.00363869 16.72491348 18.06897766 17.68389242 17.54249536 17.79854141 16.69388166 17.40676969 17.36560479 17.55978784 16.96704609 16.78570788 17.47384049 17.501534 17.39764121 met896 10.56277056 0.102866586 1.296210472 1.111702225 1.533653358 1.405985475 1.40268057 1.396214066 17.26584328 17.81530441 17.6749764 17.15541871 17.1041806 17.4576719 0 0 1 1 0 2 17.44151041 0.989928216 0.15191741 0 0 0 0 C4H7NO3S 20.96023101 black 0.937180396 0.975275477 0.645558147 1.270225656 1.347114126 1.357140355 1.441577807 1.49349601 1.6599201 1.27188703 1.381961396 1.527044098 1.520905795 1.552779969 1.534998133 1.000101627 0.948651624 1.100965768 15578 1 14 15231 51.112999 121.068291 143 3-D-Propargyl bromide C3H2DBr 862 933 81.10% w9n11 23598 " 3-Chloro-4,5-dihydro-1H-1,2,4-triazol-5-one" C2H2ClN3O 761 842 5.93% 1003-34-5 mainlib 46360 " Acetonitrile, bromo-" C2H2BrN 749 810 3.95% 590-17-0 w9n11 24668 met_255 500 500 500 500 500 500 500 500 500 500 500 1279 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.32080055 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met255 15.51515152 0.016607011 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.79008134 -0.949746451 8.965784285 8.965784285 8.965784285 9.417456373 8.965784285 8.965784285 0 0 0 0 0 0 9.056118702 0.99002504 0.049713917 0 0 1 1 C3H2DBr 2.368639942 black 0.070883962 0.188092241 0.304593486 -0.508557089 -0.87263631 -0.647933697 -0.566394632 -0.516252703 -0.535185158 -0.318301475 -0.89416719 -0.91438692 -0.560864696 -0.551591553 -0.578114694 -0.595390462 -0.58315225 -0.646681407 28286 1 29 12556 42.138 98.097115 224 2-(3-Bromo-5-iodobenzyloxy)tetrahydropyran C12H14BrIO2 853 977 96.80% w9n11 669013 " 2,3-Isopropylidenedioxy-2,3,3a,10a-tetrahydrofuran[4,5-b][1,2]oxazolo[ef]oxepanocyclohexane" C15H21NO5 658 658 1.35% w9n11 451012 " 2,3-Isopropylidenedioxy-2,3,3a,10a-tetrahydrofuran[4,5-b][1,2]oxazolo[ef]oxepanocyclohexane isomer" C15H21NO5 656 656 1.25% w9n11 451013 met_591 500 500 500 500 500 500 500 500 500 500 1227 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.26091953 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met591 15.54978355 0.016385697 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.800307501 -0.949746451 8.965784285 8.965784285 8.965784285 9.397496034 8.965784285 8.965784285 0 0 0 0 0 0 9.052126635 0.99046165 0.049713917 0 0 1 1 C12H14BrIO2 2.327996464 black -0.020947547 -0.223214226 -0.136018879 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.386492163 -0.894633495 -0.952450498 -0.446875359 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47690 1 38 8702 29.207001 326.965942 -402 " 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose" C15H20O6S 782 873 23.80% w9n11 536266 " 2,3-Dihydro-5-[4E)-3-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexenyl)-4-hexen-1-ynyl]-5-methyl-1,4-dioxepin isomer" C22H32O3 779 824 21.00% w9n11 575331 2-[(E)-(Methylthio)(1'-oxoacenaphthen-2'-yl)methylamino]-acetate C18H17NO3S 764 848 12.70% w9n11 534703 met_1065 37773 29190 41885 33130 29123 18818 25832 22087 27485 29455 26006 33097 27976 24892 20603 33291 32260 30280 15.20506775 14.83318659 15.35414605 15.01585058 14.82987136 14.19982568 14.65687173 14.43090986 14.74635686 14.84622493 14.66655689 15.01441283 14.77190208 14.60339453 14.3305668 15.02284459 14.97745882 14.88607758 met1065 15.18614719 0.018857283 0.576966165 0.37532643 0.674887829 0.684664943 0.747398969 0.70683542 14.68184921 15.13080013 14.61137948 14.84239822 14.56862114 14.962127 0 1 0 1 0 2 14.82306519 0.990473226 0.052279527 0 0 1 1 C15H20O6S 11.1947797 black 0.308663574 0.314167039 0.503148676 0.654710072 0.621103406 0.455085017 0.69271533 0.625162496 0.70678566 0.721476392 0.690799474 0.82992104 0.728104931 0.710292334 0.615597563 0.744652199 0.714360816 0.661493246 17093 0.964351 257 12499 41.947002 55.05452 -503 1-Hexadecanol C16H34O 823 855 6.87% 36653-82-4 mainlib 20258 1-Hexadecanol C16H34O 823 855 6.87% 36653-82-4 w9n11 302620 1-Hexadecanol C16H34O 821 851 6.87% 36653-82-4 replib 4874 met_298 747683 668441 622349 104902 75510 62702 62272 54000 51360 73609 51263 32062 42735 45641 46622 65572 62543 61466 19.51206721 19.3504407 19.24736431 16.67868266 16.2043801 15.93622384 15.92629599 15.72067179 15.64835758 16.16759455 15.64563029 14.9685768 15.3831305 15.47804278 15.50872327 16.00079228 15.9325608 15.90750098 met298 11.53246753 0.073249478 1.020263539 1.53519225 0.998712492 0.937633276 0.959109463 0.978883958 16.27309553 19.36995741 15.76510845 15.59393388 15.45663219 15.94695135 0 1 1 1 1 4 16.42651666 0.990660155 0.126436997 0 0 0 0 C16H34O 1.312478065 black 0.183861424 0.378687276 0.38732799 -0.003986683 -1.021077498 -0.176501684 0.040610537 -0.042878651 0.003722123 0.009513858 0.036178841 -0.91438692 -0.248646645 -0.069128755 -0.914764625 0.02923801 -0.13861375 0.122690044 22987 1 110 12499 41.947002 55.05452 -625 1-Hexadecanol C16H34O 770 838 10.30% 36653-82-4 mainlib 20258 1-Hexadecanol C16H34O 770 838 10.30% 36653-82-4 w9n11 302620 1-Hexadecanol C16H34O 766 831 10.30% 36653-82-4 replib 4874 met_434 747683 668441 622349 104902 75510 62702 62272 54000 51360 73609 51263 32062 42735 45641 46622 65572 62543 61466 19.51206721 19.3504407 19.24736431 16.67868266 16.2043801 15.93622384 15.92629599 15.72067179 15.64835758 16.16759455 15.64563029 14.9685768 15.3831305 15.47804278 15.50872327 16.00079228 15.9325608 15.90750098 met434 11.53246753 0.073249478 1.020263539 1.53519225 0.998712492 0.937633276 0.959109463 0.978883958 16.27309553 19.36995741 15.76510845 15.59393388 15.45663219 15.94695135 0 1 1 1 1 4 16.42651666 0.990660155 0.126436997 0 0 0 0 C16H34O 1.312478065 black 0.632523181 0.505142411 0.481127783 -0.714295939 -0.230884826 -0.348917377 -0.387187336 0.368922221 0.111243848 -0.003476251 -0.89416719 -0.124267504 -0.912222436 -0.902007961 -0.914764625 -0.060212972 -0.09692562 -0.159801026 937 0.99231 82 10470 35.139 69.06971 -1589 " 9-Tricosene, (Z)- (CAS)" C23H46 551 847 5.87% 27519-02-4 w9n11 524080 Oxacyclododecan-2-one C11H20O2 542 579 4.26% 1725-03-7 mainlib 2641 Oxacyclododecan-2-one C11H20O2 542 579 4.26% 1725-03-7 w9n11 141616 met_21 47928 31212 25309 500 5126 500 500 500 500 500 500 500 500 500 500 500 500 500 15.54858112 14.92981318 14.62736288 8.965784285 12.32361776 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met21 10.97835498 0.089047706 -0.702866683 0.348518993 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.08506211 15.0352524 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 10.17967791 0.990705423 0.137896733 0 0 0 0 C23H46 1.96561399 black 0.730311905 0.77403527 0.445832797 1.081712956 1.127075124 1.149336779 1.226720674 1.313509178 1.449721111 1.050292206 1.172161362 1.296905923 1.306125938 1.359795867 1.323718304 0.77870012 0.735148659 0.907074831 8792 1 3 8597 28.855001 93.050552 -579 4-Chloro-3-nitrophenyl Phenyl sulfate C12H8ClNO6S 651 651 77.90% w9n11 539090 " 2,2-Difluoro-4-iodo-5-phenoxy-1-pheny-1-pentanone" C17H15F2IO2 592 592 14.10% w9n11 697584 " (2R)-N-{N-[bis(Methylthio) methylidene]glycyl}-bornane-10,2-sultam" C15H24N2O3S3 572 572 6.41% w9n11 636877 met_137 500 500 500 500 500 500 1163 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.18363538 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met137 16.70995671 0.010410436 -1.01630962 -1.313702649 -0.792085242 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 9.37173465 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.046974358 0.991025721 0.048467697 0 0 1 1 C12H8ClNO6S 3.22476343 black -0.151190034 -0.023915731 -0.012392584 -1.031289174 -1.021077498 -0.185465583 -0.131640824 -0.899620229 -0.258964304 -0.952450498 -0.182900631 -0.91438692 -0.11469539 -0.902007961 -0.140151991 -0.937350513 -0.944790729 -0.967098111 6500 1 15 8335 27.976002 82.058365 -234 [1-(4-Butylphenyl)-2-phenyl-2-propanol C19H24O 830 950 67.20% w9n11 377237 syn/anti-2-Nitro-1-p-tolylpropan-1-ol C10H13NO3 798 914 17.90% w9n11 168420 o-thiocyanato-benzyl isothiocyanate C9H6N2S2 775 887 6.55% 78672-48-7 w9n11 196483 met_78 500 500 1146 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 10.16239133 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met78 14.11255411 0.028403833 -1.01630962 -1.203186601 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.364653299 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.045558088 0.991180887 0.066500551 0 0 1 1 C19H24O 2.933169829 black 0.301138708 0.340524891 0.356221767 1.611598409 1.722997785 1.776923228 1.80330468 1.812238812 1.798073017 1.844201987 2.008445146 2.11637267 1.755299616 1.789988771 1.783191264 1.920814307 2.000465851 1.949242605 31874 1 144 12055 40.457001 57.070068 -1302 Hexadecanenitrile C16H31N 625 708 18.60% 629-79-8 replib 2229 Hexadecanenitrile C16H31N 625 708 18.60% 629-79-8 w9n11 287125 Octadecanenitrile C18H35N 612 743 12.00% 638-65-3 replib 6188 met_754 95222 102599 102380 22536 23395 19544 23323 21617 19689 25554 17843 17195 500 24441 23781 25287 26434 29069 16.53900731 16.64665714 16.64357439 14.45994385 14.51391261 14.25443815 14.50946575 14.3998787 14.26510222 14.64126152 14.12307058 14.0697015 8.965784285 14.57701569 14.53752176 14.62610827 14.69010713 14.82719382 met754 14.51082251 0.02442241 0.500882295 0.779235419 0.613558632 0.155053172 0.58677059 0.638277197 14.40943153 16.60974628 14.39148222 14.2780112 12.69344058 14.71446974 0 1 1 1 0 3 14.53743 0.991195248 0.061282158 0 0 1 1 C16H31N 1.410635158 black 0.099500601 0.172015853 -0.053228255 2.133157699 2.13993725 2.048749782 0.744701699 0.400668736 -0.894633495 0.764622897 0.344797507 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.346404477 0.518223616 0.290640866 46941 1 94 4162 13.975 281.05188 103 " Cyclotetrasiloxane, octamethyl-" C8H24O4Si4 915 919 24.40% 556-67-2 replib 32127 " Cyclotetrasiloxane, octamethyl-" C8H24O4Si4 915 919 24.40% 556-67-2 w9n11 452318 " Cyclotetrasiloxane, octamethyl- (CAS)" C8H24O4Si4 915 919 24.40% 556-67-2 w9n11 452320 met_1025 6.22E+06 4.39E+06 4.77E+06 2.50E+06 3.02E+06 3.43E+06 3.07E+06 3.21E+06 3.94E+06 2.56E+06 2.88E+06 3.22E+06 3.45E+06 3.03E+06 2.93E+06 2.64E+06 2.67E+06 3.10E+06 22.56848315 22.06578951 22.18555784 21.25349666 21.52611712 21.70977715 21.54980722 21.61414187 21.9097642 21.28771238 21.45763738 21.61862926 21.71816493 21.53088636 21.48246923 21.3321065 21.34840831 21.56383678 met1025 16.83116883 0.009924167 2.47575168 2.330757403 2.65918733 2.679261216 2.622820515 2.489270201 21.49646364 22.27327683 21.69123776 21.45465967 21.57717351 21.41478386 0 0 1 0 1 2 21.68222633 0.99143249 0.048467697 0 0 1 1 C8H24O4Si4 20.11104687 black 2.347165605 2.249154514 2.395952089 2.39298302 2.496322308 2.537949712 2.656963061 2.629300908 2.691298021 2.555110926 2.578900775 2.734449843 2.690542734 2.691485896 2.655755017 2.496689509 2.472668029 2.498453065 43597 1 10 622 2.098 77.022179 -1008 " 4-tert-Butyl-1,3-oxazolidine-2-thione" C7H13NOS 608 872 43.90% w9n11 84920 Methyl (R)-(-)-4-methoxycarbonyl-2-(m-methoxyphenyl)-4-methyl-2-butenoate C16H20O5 569 769 10.40% w9n11 442870 4-Oxo-4-phenylbutanenitrile C10H9NO 563 733 8.13% w9n11 85435 met_955 59037 58364 55277 28437 30306 68092 41742 37149 41383 43404 17194 24730 136835 89980 93515 26002 19668 19844 15.84933179 15.83279114 15.7543917 14.79548165 14.88731583 16.05519769 15.34921211 15.18103576 15.33675061 15.40554038 14.06961759 14.59397462 17.06207777 16.45731675 16.51291017 14.66633498 14.26356264 14.27641524 met955 16.29437229 0.012258202 0.733385487 0.560889022 0.864934307 1.284582945 0.704733464 0.552256458 15.24599839 15.81217154 15.28899949 14.68971086 16.6774349 14.40210429 0 0 1 0 1 2 15.37408422 0.991668718 0.048467697 0 0 1 1 C7H13NOS 36.71219209 black 0.361383388 0.232182299 0.262700439 0.638995076 0.433078878 0.603374919 0.542714816 0.541187562 0.564781164 0.942127877 0.690351938 0.527178592 0.727536338 0.541412893 0.464331304 0.702015249 0.543709833 0.469453602 9752 1 15 1950 6.554 96.062874 -1230 " N-[(3-Azido-5-methyl-2-phenyl-1,2-diazaol-4-yl)methylene]-N'-(1-azido-4-methylbenzyl)imine" C19H17N9 570 902 42.50% w9n11 628544 [(1S)-endo]-Bornyl-2-Isopropoxyphenylacetate C21H30O3 537 849 11.10% w9n11 543357 " 8-Butyl-1-methyl-9-[(2'-mesyloxy)ethy])-9H-purine-2,6(1H,3H)-dione" C13H20N4O5S 536 538 10.70% w9n11 573031 met_149 1092 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 10.09275714 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met149 15.65367965 0.015738588 -1.01630962 -1.209704874 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.341441903 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.040915808 0.991689833 0.048467697 0 0 1 1 C19H17N9 14.65713671 black -0.59678659 -0.670779275 -0.543803269 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.396699007 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.656465344 -0.944790729 -0.738706277 24202 0.999849 106 12971 43.531002 178.064453 -830 " Ethyl 2,2-difluoro-2-(2-quinolinyl)acetate" C13H11F2NO2 606 929 42.50% w9n11 326301 " ethyl 3-methylthio-2H-1,4-benzoxazine-2-carboxylate" C12H13NO3S 596 914 30.00% 121583-20-8 w9n11 326130 " 4,16-Dibromo-8,9?27,28?29,30?31,32-tetrabenzo-pentadecacyclo[24.2.2.2(7,10).0(2,22).0(2,25).0(3,14).0(4,21).0(5,13).0(6,11).0(6,20)." C48H34Br2 581 839 18.20% w9n11 814507 met_474 8962 69380 98452 29590 20126 17881 23812 15387 17554 39317 17012 12539 19168 17497 14556 37164 20911 36809 13.12960501 16.08223222 16.58713289 14.85282208 14.29677285 14.1261398 14.53940118 13.90942436 14.09951219 15.26286562 14.05426514 13.61413468 14.22641219 14.09481996 13.82932634 15.18161817 14.35197444 15.16777094 met474 4.363636364 0.627593009 0.50524698 0.409065969 0.555498124 0.537151037 0.595583741 0.689820063 14.42524491 15.26632337 14.18277924 14.31042181 14.05018616 14.90045451 0 1 1 1 0 3 14.54203302 0.991968928 0.651638718 0 0 0 0 C13H11F2NO2 4.09052043 black 1.445570416 1.382992194 1.367397271 1.435103713 1.369402967 1.145742693 1.061643053 0.983096312 0.886556102 1.287633448 1.098203102 0.954033074 1.169200435 1.191164419 1.210270298 1.347779511 1.270554532 1.357954281 41527 1 16 682 2.299 158.990662 160 " 4-tert-Butyl-1,3-oxazolidine-2-thione" C7H13NOS 932 948 64.10% w9n11 84920 " 4-(1,3-dithian-2-ylidene)-2-hydroxy-2,3-dimethylbutanoic acid ethyl ester" C12H20O3S2 882 882 13.10% 106520-16-5 w9n11 397075 [(Trimethylsilyl)oxy]-trifluorosilane C3H9F3OSi2 874 919 9.73% w9n11 116027 met_922 71032 92691 74641 71124 82777 65999 79861 76155 62882 65341 73332 87288 73133 86140 84312 97326 84960 98302 16.11618149 16.50014164 16.18768069 16.11804884 16.33694234 16.01015654 16.28520352 16.21665114 15.94035948 15.99570091 16.16215527 16.41349571 16.15823492 16.3943957 16.36345036 16.57053764 16.37449615 16.58493315 met922 9.852813853 0.130988764 0.987394692 0.685045327 1.105895911 1.179255996 1.12956387 1.13439579 16.15504924 16.26800127 16.14740471 16.19045063 16.30536033 16.50998898 0 1 0 0 0 1 16.28424119 0.992066444 0.17919689 0 0 0 0 C7H13NOS 69.1564428 black -0.507459365 -0.413558649 -0.318016477 1.680273802 1.560879753 1.658393985 1.430730272 1.37783514 1.299476732 0.019802774 0.140351895 0.127209861 0.848415429 0.60567401 0.607080599 0.315978791 0.30442021 0.289805816 12830 1 16 3155 10.596 109.065979 -449 " Benzene, (methylthio)- (CAS)" C7H8S 654 881 76.50% 100-68-5 w9n11 28832 " (Z)-2,6,6-Trimethyl-?-(1-propenyl)-2-cyclohexane-1-methanol" C13H22O 571 991 7.49% 52610-46-5 w9n11 167135 p-Methoxyphenyl salicylate C14H12O4 549 655 2.96% 10268-61-8 w9n11 306652 met_207 1052 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 10.03891899 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met207 15.65367965 0.015738588 -1.01630962 -1.214673093 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 9.323495853 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 9.037326598 0.992083686 0.048467697 0 0 1 1 C7H8S 10.2931275 black -1.418631617 -1.255579027 -1.266897303 2.670046134 2.808495054 2.773528019 2.967875063 2.912668272 2.893836703 2.939669424 2.893507713 -0.91438692 2.946833558 3.008927057 -0.914764625 2.85394776 2.810672576 2.797749738 20641 1 8 13985 46.932999 150.076019 -192 " 1',3',4-Triphenylspiro[1'H-4,1,2-thiadiazole-(6,5')-6,7-dihydropyrazolo[1,5,4-ef][1,5]benzodiazepine]" C29H21N5S 785 785 45.60% w9n11 751505 " 5-hydroxy-13-oxatricyclo[8,2,1,0(2,9)]trideca-2(9),11-dien-11,12-dicarbonic acid diethylester" C18H24O6 784 822 43.80% 108645-46-1 w9n11 555980 3-Selenaheptadecanoic acid C17H36OSe 695 695 3.78% w9n11 555829 met_365 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 1046 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.03066714 met365 13.47186147 0.036125567 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.85210157 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.320745235 0 0 0 0 0 0 9.036776475 0.99214408 0.076784538 0 0 1 1 C29H21N5S 3.197665229 black 1.012389602 0.828177571 0.882560684 0.996474577 0.968734426 1.024357684 1.007577305 0.981783513 0.922293543 1.178196069 1.036688481 0.947707373 1.124168903 1.063805902 1.016687529 1.195604673 1.121742969 1.08567299 30727 1 17 12981 43.563999 354.279755 -135 " 1,2-Dihydro-1-methyl-2,4-diphenyl-6-(1-pyrrolidyl)-3H-indazol-3-one" C24H23N3O 859 859 80.40% w9n11 625195 " 4,6-Dimethoxy-3-phenyl-2-indolylbenzofuran" C24H19NO3 796 796 13.50% w9n11 625179 " 2-(4,6-dimethoxy-2-phenyl-7-Indolyl)benzimidazole" C23H19N3O2 772 772 4.51% w9n11 625095 met_714 1677 500 500 638 500 500 570 683 680 500 500 500 500 500 500 500 500 500 10.71166697 8.965784285 8.965784285 9.317412614 8.965784285 8.965784285 9.154818109 9.415741768 9.409390936 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met714 16.83116883 0.009924167 -0.983646336 -1.152591479 -0.806999792 -0.909665007 -0.920334869 -0.949746451 9.082993728 9.547745181 9.326650271 8.965784285 8.965784285 8.965784285 0 0 1 1 1 3 9.154349661 0.992205243 0.048467697 0 0 1 1 C24H23N3O 8.132397464 black -1.418631617 1.346185784 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 44680 1 23 10724 35.992001 186.049454 167 " 3,4,5-Trimethyl-1-phenylpyrazole" C12H14N2 916 947 29.80% 10252-57-0 w9n11 146892 6-Methoxy-1-azulenecarbaldehyde C12H10O2 901 932 18.10% w9n11 146815 " 1,4-dihydrodibenzothiophene" C12H10S 899 930 16.60% 109644-16-8 w9n11 146857 met_980 23200 18627 18341 24193 19410 20083 22323 20792 19158 69746 23893 22616 23002 17306 17454 28516 21717 20924 14.50183718 14.18510772 14.16278468 14.56230206 14.2445125 14.29368717 14.4462433 14.34374092 14.22565934 16.08982286 14.54430039 14.46505617 14.48947169 14.07898469 14.09127008 14.79948401 14.4065372 14.35287105 met980 15.35930736 0.017638855 0.488871407 0.142605311 0.598690024 0.585321821 0.801261728 0.584745053 14.36683391 14.28324319 14.33854785 15.03305981 14.21990882 14.51963075 1 1 0 1 0 3 14.47887809 0.992261543 0.050449918 0 0 1 1 C12H14N2 5.169188954 black -0.150321558 -0.170897187 -0.165609562 -0.01945788 -0.061660343 -0.100503611 0.132970381 0.13515736 0.079424686 0.54839048 0.163977605 0.136630668 0.129941137 0.120357223 0.093506721 0.289399583 0.184890486 0.07614974 47637 1 16 7077 23.755001 326.965942 -190 n-Hexadecyloxy(triethyl)silane C22H48OSi 867 867 29.40% w9n11 600476 " 1'-Deoxy-1'-(phenylsulfonyl)methylene]-2',3'-isopropylidene-?-D-ribofuranose" C15H20O6S 861 861 23.10% w9n11 536266 " 2,3-Dihydro-5-[4E)-3-hydroxy-4-methyl-6-(2,6,6-trimethylcyclohexenyl)-4-hexen-1-ynyl]-5-methyl-1,4-dioxepin isomer" C22H32O3 855 855 18.20% w9n11 575331 met_1060 4204 3277 500 2042 2317 4135 500 4023 3266 500 4573 4809 5133 3961 3920 4740 6462 5902 12.03754695 11.67815996 8.965784285 10.99576715 11.17804233 12.01367161 8.965784285 11.97405602 11.67330908 8.965784285 12.1589252 12.23152121 12.32558655 11.95164899 11.93663794 12.21067134 12.65776504 12.52698821 met1060 11.87878788 0.064728174 -0.339459869 -0.788351654 -0.377969326 -0.026132638 -0.31048358 0.016808124 11.39582703 10.8938304 10.87104979 11.11874357 12.07129116 12.46514153 1 1 1 0 0 3 11.48401129 0.992321128 0.116747655 0 0 0 0 C22H48OSi 13.76408875 black -0.568238953 -0.529918706 -1.266897303 -0.465584698 -0.401556016 -0.151238893 -0.929047357 -0.060305428 -0.144555193 -0.952450498 -0.006388944 0.027388702 0.036979042 -0.048080441 -0.067296516 -0.036268377 0.074152584 0.012540165 42393 1 86 12666 42.507 185.123642 -401 4-Phenoxyphenoxyethyl mercaptane C14H14O2S 651 742 58.60% w9n11 312029 " 11-Ethoxy-10-oxa-13-thiatricyclo[8,4,0,0(2,6)]trideca-pentaene" C14H14O2S 557 626 4.80% w9n11 312015 " Sebacic acid, 2-ethylbutyl isobutyl ester" C20H38O4 546 632 3.29% mainlib 172845 met_937 500 500 500 500 18213 500 41477 500 500 500 500 11299 21032 32145 500 14737 500 500 8.965784285 8.965784285 8.965784285 8.965784285 14.15268096 8.965784285 15.34002393 8.965784285 8.965784285 8.965784285 8.965784285 13.46390747 14.36029843 14.97230673 8.965784285 13.84715525 8.965784285 8.965784285 met937 10.51082251 0.10472368 -0.532129527 -1.313702649 -0.302287897 0.170950931 -0.487944175 -0.497905746 10.69474984 8.965784285 11.09053083 10.46515868 12.76612981 10.59290794 1 0 1 0 1 3 10.77610231 0.992450659 0.154239768 0 0 0 0 C14H14O2S 4.355133084 black -0.323377846 -0.097840272 -0.110722774 0.105553294 -0.239198615 -0.392080702 -0.929047357 -0.899620229 -0.894633495 -0.540909774 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.136533721 -0.439140577 -0.944790729 -0.232386625 30531 1 37 9988 33.521999 73.043678 -747 THALICPUREINE C22H27NO5 588 630 38.00% w9n11 653001 " 1,1,1,3,5,7,9,11,11,11-Decamethyl-5-(trimethylsiloxy)hexasiloxane" C13H42O6Si7 587 712 36.50% 50694-26-3 mainlib 42769 " 1,1,1,3,5,7,9,11,11,11-Decamethyl-5-(trimethylsiloxy)hexasiloxane" C13H42O6Si7 587 712 36.50% 50694-26-3 w9n11 763686 met_694 80291 30274 40363 3158 3527 1586 4246 500 4708 500 500 1214 500 5046 500 863 5749 2192 16.29295066 14.88579169 15.30074579 11.62479546 11.78422586 10.63117706 12.05188866 8.965784285 12.20089861 8.965784285 8.965784285 10.24555271 8.965784285 12.30092449 8.965784285 9.753216749 12.48909532 11.09803208 met694 12.19047619 0.05785194 -0.352253579 0.475476293 -0.315876461 -0.591726064 -0.797314682 -0.357210137 11.34673279 15.49316271 11.07285718 9.392373759 10.07749769 11.11344805 0 1 1 1 1 4 11.42986788 0.992726505 0.107199151 0 0 0 0 C22H27NO5 2.178977393 black -1.418631617 -1.255579027 -0.058755758 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 34642 1 14 727 2.45 79.001236 170 " Osmium, [methyl 2-(1,1-dimethylethyl)-4,5-dihydroxy-3-oxazolidinecarboxylato(2-)-O4,O5]dioxobis(pyridine)-, [OC-6-44-[2R-(2?,4?" C19H25N3O7Os 968 999 19.70% 116842-31-0 w9n11 799443 (Bromomethyl)acetylene C3H3Br 912 999 3.76% w9n11 23597 " (all-Z)-2,3-Epoxypentadeca-6,9,12-trienol" C15H24O2 912 999 3.76% w9n11 284525 met_821 6.88E+06 6.51E+06 6.80E+06 4.35E+06 3.24E+06 3.66E+06 5.09E+06 4.63E+06 4.04E+06 1.37E+06 3.02E+06 2.99E+06 4.14E+06 4.15E+06 3.85E+06 4.45E+06 4.18E+06 4.07E+06 22.71397713 22.63422611 22.69710332 22.05258397 21.62756238 21.80341222 22.27923423 22.14258076 21.94592386 20.38574446 21.52611712 21.51171405 21.98119934 21.98467991 21.87642702 22.08537391 21.99507151 21.95659736 met821 16.55411255 0.01106949 2.568106167 2.44212149 2.780958856 2.784752166 2.53330472 2.654500703 21.82785286 22.68176885 22.12257962 21.14119188 21.94743542 22.01234759 0 0 1 0 0 1 21.98106467 0.993029827 0.048467697 0 0 1 1 C19H25N3O7Os 32.24540245 black -0.565116049 -0.559783886 -0.591163407 -0.46954184 -0.656416592 -0.996562187 -0.929047357 -0.392384947 -0.894633495 -0.952450498 -0.43777366 -0.451256581 -0.325752359 -0.902007961 -0.914764625 -0.321641259 -0.338205702 -0.615378441 47183 1 41 6156 20.665001 281.051239 -118 " 9-(Methylthio)-8H-acenaphtho[1,2-c]pyrrole-7-carboxylic Acid" C16H11NO2S 888 897 20.00% w9n11 412343 " 7,7-Bis(methylthio)-6-methyl-1-(2-thienyl)-2,4,6-heptatriien-1-one" C14H16OS3 888 892 20.00% w9n11 452955 " 2-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one" C16H11NO2S 886 895 18.40% 70453-75-7 w9n11 412332 met_1038 175565 110033 205341 79173 80518 188741 112591 98631 129701 86274 118766 108190 126215 74057 63976 124086 150234 109826 17.42164574 16.74757674 17.64766219 16.2727209 16.29702372 17.52604833 16.78073198 16.58975354 16.98483008 16.39663823 16.85776236 16.72320763 16.94552385 16.17634849 15.96524317 16.92098083 17.19685183 16.74486011 met1038 10.96103896 0.08958806 1.138178963 0.962421145 1.284115733 1.194746105 1.261844909 1.257152391 16.69859765 17.27229489 16.7851052 16.65920274 16.36237184 16.95423092 0 0 1 1 0 2 16.80664112 0.993571382 0.138338258 0 0 0 0 C16H11NO2S 13.60034964 black 0.922305272 0.826336863 1.138621301 1.004967788 1.031965243 1.377603857 1.297941898 1.227484898 1.326920403 1.162817213 1.30001297 1.322704544 1.342190177 1.160141475 1.081906662 1.271751178 1.326887212 1.172818783 37015 1 28 6156 20.665001 281.051239 -197 " 2-methoxy[1]benzothieno[2,3-c]quinolin-6(5H)-one" C16H11NO2S 873 886 21.60% 70453-75-7 w9n11 412332 " 9-(Methylthio)-8H-acenaphtho[1,2-c]pyrrole-7-carboxylic Acid" C16H11NO2S 870 883 19.10% w9n11 412343 1-Amino-1-ortho-chlorophenyl-2-(2-quinoxalinyl)ethene C16H12ClN3 867 880 16.80% 69737-10-6 w9n11 412380 met_846 175565 110033 205341 79173 80518 188741 112591 98631 129701 86274 118766 108190 126215 74057 63976 124086 150234 109826 17.42164574 16.74757674 17.64766219 16.2727209 16.29702372 17.52604833 16.78073198 16.58975354 16.98483008 16.39663823 16.85776236 16.72320763 16.94552385 16.17634849 15.96524317 16.92098083 17.19685183 16.74486011 met846 10.96103896 0.08958806 1.138178963 0.962421145 1.284115733 1.194746105 1.261844909 1.257152391 16.69859765 17.27229489 16.7851052 16.65920274 16.36237184 16.95423092 0 0 1 1 0 2 16.80664112 0.993571382 0.138338258 0 0 0 0 C16H11NO2S 13.60034964 black 1.608345351 1.473003866 1.540212483 1.698523261 1.684775632 1.718475149 1.690868793 1.632529655 1.591852833 1.843117169 1.708684309 1.612572754 1.797342344 1.754898804 1.699571056 1.876036494 1.813442049 1.775537889 33407 1 21 10822 36.32 57.070057 -151 " Dodecane, 2,6,10-trimethyl-" C15H32 897 897 14.00% 3891-98-3 mainlib 25322 " Dodecane, 2,6,10-trimethyl-" C15H32 897 897 14.00% 3891-98-3 w9n11 216769 " Dodecane, 2,6,10-trimethyl- (CAS)" C15H32 897 897 14.00% 3891-98-3 w9n11 216770 met_804 52900 52161 43072 39498 58309 41420 41333 36579 35802 41081 40206 33451 45583 52385 51264 157839 63814 50806 15.6909801 15.67068391 15.39446269 15.26949198 15.83143096 15.33803993 15.33500646 15.15872801 15.12775256 15.32618368 15.29512319 15.02976172 15.47620826 15.67686615 15.64565843 17.2680942 15.96158535 15.63271126 met804 16.60606061 0.010845459 0.799246537 0.498577409 0.842210394 0.978373205 0.852668839 1.073664063 15.47965429 15.58537557 15.20716235 15.21702286 15.59957761 16.2874636 0 1 1 0 0 2 15.5793204 0.993602667 0.048467697 0 0 1 1 C15H32 1.571312142 black 0.832581617 0.902076845 0.967306882 1.248946613 1.698331304 1.000187547 1.132299948 1.079923705 1.087970271 1.240921555 1.258088148 1.200544712 1.105965773 1.312001367 1.39792158 1.275475778 1.111464833 1.129776712 44794 1 22 3998 13.425 208.033249 -628 2-(2-Phenylethyl)-1-(methyliminomethyl)benzene C16H17N 709 822 29.50% w9n11 247374 3-acetyl-1-methyl-9H-carbazole C15H13NO 703 815 23.20% 97039-94-6 w9n11 247121 6-Methoxy-2-phenylindole C15H13NO 699 811 19.60% w9n11 247199 met_981 56123 33337 70973 26005 26216 51455 33353 35731 36811 30759 33549 33132 33116 22690 19150 37176 39912 33913 15.77630451 15.02483666 16.11498267 14.66650142 14.67815996 15.65102365 15.02552891 15.12488867 15.16784932 14.90872098 15.03398214 15.01593767 15.0152408 14.46976899 14.22505677 15.18208393 15.28453495 15.04955079 met981 9.835497836 0.131752695 0.664514768 0.515400902 0.813369248 0.684809574 0.787526927 0.764814845 14.99856168 15.63870795 15.10608897 14.9862136 14.57002219 15.17205656 0 0 1 1 0 2 15.09461785 0.993636396 0.17919689 0 0 0 0 C16H17N 15.49595896 black -0.474280919 -0.550107325 -0.404635363 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 31157 1 13 1387 4.665 54.03413 -1163 6-Nitroplumbagin C11H7NO5 640 802 33.90% w9n11 273823 " Tricarbonyl-[(1,2,3,4,5,6-?-benzylidene)phenylamine]-chromium" C16H11CrNO3 626 758 21.20% w9n11 509967 " 2,3,5,6,7,8-Hexahydro-1,2,4-benzotriazin-4-oxide-[3-spiro-1]-2-oximinocyclohexane" C12H18N4O2 609 691 11.60% w9n11 322748 met_738 13427 12620 15584 11484 8066 7079 12224 10848 9457 10533 6956 4827 7032 5855 9726 8060 7763 9609 13.71284938 13.62342429 13.92777796 13.48733762 12.97763769 12.78932986 13.57742883 13.40514146 13.20716688 13.36262878 12.76404222 12.23691111 12.77971936 12.51545346 13.24763088 12.97656412 12.92239857 13.23017058 met738 14.90909091 0.020975691 0.131681188 -0.001998031 0.334819627 0.195039904 0.163316167 0.176526309 13.08476839 13.75468388 13.39657906 12.7878607 12.84760123 13.04304443 0 0 1 1 1 3 13.16595386 0.993833681 0.054789515 0 0 1 1 C11H7NO5 11.58287889 black 0.835275212 0.851297915 0.967306882 0.915353644 0.95745914 1.046889055 -0.929047357 -0.899620229 -0.894633495 1.150073753 -0.89416719 1.382502157 1.446057996 1.41101371 1.377101068 -0.937350513 -0.944790729 -0.967098111 33491 1 13 9954 33.408001 71.085442 -334 " (E)-Deca-1,6-dien-3-one" C10H16O 822 993 25.00% w9n11 72113 9-Hydroxyinalool C10H18O2 810 979 16.60% w9n11 109773 " (2E)-1-O-Acetyl-3,7-dimethyl-2-octen-1-ol 6,7-epoxide" C12H20O3 801 969 12.10% w9n11 215281 met_808 24812 32439 19514 23942 26331 21457 23408 23907 27136 19997 23731 21873 31326 32207 30403 19742 21739 34504 14.59875041 14.98544173 14.25222191 14.54725605 14.68447469 14.38916076 14.51471405 14.54514548 14.72792045 14.28749596 14.53448528 14.41686349 14.93507294 14.97508666 14.89192607 14.26898053 14.40799796 15.074476 met808 17.54112554 0.007487344 0.537369261 0.23118169 0.670305986 0.788842473 0.624702635 0.601941621 14.54029717 14.61213802 14.59592666 14.41294824 14.93402856 14.58381816 0 0 1 0 0 1 14.62777193 0.994019953 0.048467697 0 0 1 1 C10H16O 2.127796931 black -0.027419423 0.011550232 0.072841286 0.215947495 0.272478714 0.392841214 0.762137948 0.700800152 0.668062264 0.865374358 1.03394429 0.974580233 0.670083752 0.631825517 0.726879225 0.930355273 0.898729455 0.90336568 32679 1 14 2309 7.758 95.012794 -107 Furfural C5H4O2 929 931 50.70% 98-01-1 replib 14690 2-Furancarboxaldehyde (CAS) C5H4O2 917 919 50.70% 98-01-1 w9n11 7987 Furfural C5H4O2 916 918 50.70% 98-01-1 mainlib 69377 met_790 213403 216966 240121 145477 128648 111237 169929 131931 133761 86411 102081 95911 104206 104271 157942 131764 134560 131222 17.70322093 17.72710946 17.87340206 17.15043155 16.9730695 16.76327722 17.37457256 17.00942407 17.02929801 16.39892736 16.63935484 16.54940867 16.66907882 16.66997844 17.26903534 17.00759673 17.03789009 17.00165009 met790 17.43722944 0.007803804 1.212300019 1.096607616 1.383659798 1.339743975 1.225114323 1.27409254 16.96225942 17.76791081 17.13776488 16.52923029 16.8693642 17.0157123 0 0 1 1 0 2 17.0639965 0.994037911 0.048467697 0 0 1 1 C5H4O2 12.24707321 black 0.171428983 0.288965835 0.410368001 0.538782636 0.783744877 0.596938412 0.615025911 0.519414702 0.563472076 0.643985421 0.668326177 0.618624447 0.55639648 0.655131456 0.68531001 0.643582061 0.711101452 0.539610964 41504 1 18 5348 17.954 180.019272 -521 " 2-Fluoro-3-(trifluoromethyl)phenol, isopropyl ether" C10H10F4O 733 733 39.10% mainlib 167311 Trimethyl (Z)-?-methylthio-?-(hydroxyimino)orthotrithioacetate C6H13NO2S3 705 952 11.30% w9n11 257232 2-Fluoro-3-(trifluoromethyl)phenol C7H4F4O 701 702 9.54% 207291-85-8 mainlib 167313 met_921 9525 9041 8301 8170 7084 8944 7303 7608 6455 31866 6794 9472 6248 6176 6217 10378 7701 7645 13.21750338 13.14226664 13.01906943 12.99612036 12.7903485 13.12670447 12.83427352 12.89330153 12.65620138 14.95973031 12.7300455 13.20945337 12.60917874 12.59245704 12.60200286 13.34124082 12.91083008 12.90030079 met921 15.06493506 0.019757635 0.099758415 -0.174544365 0.165748095 0.124929655 0.405196687 0.178970548 12.97105778 13.12627982 12.79459214 13.63307639 12.60121288 13.05079056 0 1 0 1 0 2 13.04119036 0.994622225 0.053276806 0 0 1 1 C10H10F4O 10.02669444 black 1.23482744 1.174876181 1.235422038 0.943947914 0.947817596 1.029192521 1.056787733 1.075626032 1.056817229 1.090719939 1.061201544 1.096787397 1.14231678 1.069577552 1.101386373 1.029725793 1.006666222 0.987247685 19985 1 24 8352 28.033001 146.036652 -1449 " 3(S)-Isobutyl-3,4-dihydro-2-ethoxy-1,4-benzodiazepin-5(5H)-one" C15H20N2O2 554 696 40.20% w9n11 352772 " 2-Methyl-4H-3,1-benzoxazine" C9H9NO 540 763 25.20% w9n11 61808 " 2-Phenyl-1,3,4-oxadiazole" C8H6N2O 512 642 7.27% w9n11 60222 met_343 20455 7152 6458 2859 2544 2559 2314 2456 2188 3971 2368 2294 4070 500 500 2351 2506 2672 14.32016592 12.80413102 12.65687173 11.4812949 11.31288296 11.32136443 11.17617315 11.26209485 11.09539702 11.95528665 11.20945337 11.16364968 11.99081308 8.965784285 8.965784285 11.19905882 11.2911707 11.38370429 met343 11.51515152 0.073701498 -0.345774702 -0.136396336 -0.287588089 -0.62479092 -0.21746357 -0.307386311 11.37184743 13.26038955 11.17788834 11.44279656 9.974127216 11.29131127 0 1 0 1 1 3 11.42930259 0.994972995 0.126612398 0 0 0 0 C15H20N2O2 5.209454814 black -1.418631617 -1.255579027 -1.266897303 0.353704533 0.415951486 0.600487601 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47626 1 67 9649 32.384998 281.051178 -762 " 1-Methyl-3-(3,4-dimethoxyphenyl)-6,7-dimethoxyisochromene" C20H22O5 710 823 63.80% 93772-22-6 w9n11 569930 " Cycloheptasiloxane, tetradecamethyl-" C14H42O7Si7 671 675 15.00% 107-50-6 replib 32120 " Cycloheptasiloxane, tetradecamethyl-" C14H42O7Si7 671 675 15.00% 107-50-6 w9n11 777330 met_1059 94471 74503 102466 50000 44013 71443 55828 46112 47637 67255 51836 40470 58344 39424 40068 63376 55140 53735 16.52758391 16.1850109 16.64478575 15.60964047 15.42564209 16.12450504 15.76870125 15.49285462 15.53979494 16.03735391 15.66166677 15.30456523 15.83229668 15.26678654 15.29016288 15.95164899 15.75081165 15.71357447 met1059 10.07792208 0.121408674 0.865672347 0.737124019 0.952530434 0.939011016 0.980535077 0.939832659 15.7199292 16.45246019 15.60045027 15.66786197 15.46308203 15.80534503 0 1 1 1 0 3 15.7978399 0.995068269 0.170034888 0 0 0 0 C20H22O5 8.678437405 black 0.674791482 0.675829795 0.860750781 0.820184177 0.787943241 0.988889623 1.009548213 0.921447552 0.926595536 1.060543298 0.967466532 0.913595402 1.027684502 0.900015832 0.889332713 1.002574597 0.927797111 0.88912627 31872 1 117 11754 39.447002 57.070084 -1785 " Decane, 1-iodo-" C10H21I 607 803 7.92% 2050-77-3 replib 2330 Eicosane (CAS) C20H42 599 626 5.91% 112-95-8 w9n11 416879 Heneicosane (CAS) C21H44 595 616 4.99% 629-94-7 w9n11 455756 met_753 99513 84703 79863 41184 51591 40807 45950 35454 34514 43554 37251 26063 42826 45770 44342 40702 41214 46232 16.60259739 16.37012545 16.28523965 15.32979634 15.65483179 15.31652903 15.48777724 15.11366078 15.07489406 15.4105176 15.18499153 14.66971554 15.38619931 15.48211467 15.43638622 15.31281207 15.33084687 15.49660415 met753 15.37662338 0.017521244 0.786374672 0.727347726 0.847649353 0.931432138 0.815854367 0.822168865 15.43371905 16.41932083 15.22544403 15.08840822 15.43490007 15.3800877 0 1 1 0 1 3 15.50963217 0.995105421 0.050379385 0 0 1 1 C10H21I 1.446753393 black 0.371475358 0.658679398 0.548286211 0.89157091 0.929345005 0.867706055 0.244116138 0.066665501 0.104016462 0.238466441 0.087633593 0.012415086 0.582725065 0.485500999 0.473234843 0.088877102 0.173628449 -0.026207459 32206 0.986057 72 10458 35.098999 73.02932 -695 Dodecanoic acid (CAS) C12H24O2 718 908 63.00% 143-07-7 w9n11 182180 Dodecanoic acid (CAS) C12H24O2 711 898 63.00% 143-07-7 w9n11 182177 3-Methyl-1-phenylpent-4-en-1-yn-3-ol C12H12O 688 857 17.50% w9n11 114712 met_770 190882 124808 98287 22348 18184 10063 12338 8470 7090 13164 8288 11170 8100 9097 8167 14160 9573 13204 17.54232154 16.92935089 16.58471299 14.4478581 14.15038197 13.29677285 13.59082093 13.04814625 12.79156991 13.68431031 13.01680829 13.44734157 12.98370619 13.15117514 12.99559051 13.78953364 13.22475539 13.68868742 met770 9.367965368 0.153916891 0.377289926 0.891595912 0.264512632 0.250887432 0.333619643 0.321637805 13.96500431 17.01879514 13.14351237 13.38282005 13.04349061 13.56765882 0 1 1 1 1 4 14.0312554 0.99527832 0.197886007 0 0 0 0 C12H24O2 2.080666745 black 0.811423224 0.781707001 0.719915628 -1.031289174 0.826964327 -0.996562187 -0.929047357 -0.899620229 -0.894633495 0.776462874 0.670084068 0.89247684 -0.912222436 0.917685213 0.832006501 0.658091044 -0.944790729 -0.967098111 47648 1 18 8788 29.496 326.965942 -138 " 10-(tert-Butyldiphenylsilyl)-2,4-dodecadiene-7,9-diyn-6-ol" C26H28OSi 893 982 21.40% w9n11 651950 " 10-(tert-Butyldiphenylsilyl)-2,4-decadiene-7,9-diyn-6-ol" C26H28OSi 893 982 21.40% w9n11 651953 n-Hexadecyloxy(triethyl)silane C22H48OSi 887 898 16.80% w9n11 600476 met_1064 22182 15488 23710 13433 12792 18663 17224 15871 16129 11054 17221 14357 18687 12735 9536 12499 15332 15511 14.43710183 13.91886324 14.53320804 13.71349392 13.64295422 14.18789329 14.0721326 13.95410541 13.97736937 13.4322809 14.0718813 13.8094667 14.18974736 13.63651134 13.21916852 13.60952505 13.90425828 13.92100408 met1064 15.75757576 0.015116027 0.344090268 0.147099596 0.503989114 0.431989621 0.442294842 0.388789414 13.84811381 14.29639104 14.00120246 13.77120963 13.68180907 13.81159581 0 0 1 1 1 3 13.9124416 0.99537624 0.048467697 0 0 1 1 C26H28OSi 11.08509432 black 0.096058417 0.06955189 0.27568848 0.29177647 0.288718735 0.4517756 0.526084945 0.49213295 0.493749447 0.318982925 0.525463816 0.482437786 0.563636286 0.433773386 0.298559192 0.352183383 0.418170076 0.396014782 37892 1 10 4831 16.219999 130.022476 -104 " Phenol, 3,5-difluoro-" C6H4F2O 908 912 38.90% 2713-34-0 w9n11 35980 " 3,5-Difluorophenol" C6H4F2O 905 909 38.90% 2713-34-0 replib 20733 " 3,5-Difluorophenol" C6H4F2O 905 909 38.90% 2713-34-0 w9n11 35979 met_860 7850 8314 7535 6194 5966 7657 5785 5581 4696 27150 5525 7651 5182 5047 5370 7753 6046 5858 12.93847694 13.02132703 12.8793918 12.59665567 12.54254826 12.90256354 12.49810124 12.44630793 12.19721669 14.72866458 12.43175875 12.90143261 12.3392933 12.30121037 12.39070637 12.92053895 12.56176526 12.51619248 met860 14.0952381 0.028590207 0.018798559 -0.223978694 0.049859968 0.051657825 0.326018648 0.072695003 12.68058916 12.94639859 12.38054196 13.35395198 12.34373668 12.66616556 0 1 0 1 1 3 12.73815895 0.995480525 0.066792639 0 0 1 1 C6H4F2O 8.016182738 black 0.318233465 0.367726139 0.38988277 -1.031289174 0.114443625 0.184651913 0.439293382 0.160738577 0.212905316 0.114953407 0.08784169 0.22133884 0.25821851 0.293700169 0.254891659 0.254806302 0.142856464 0.063342757 38209 1 37 10504 35.252998 104.061615 -385 " 1,4-Xylylene-1,4-phenylenediacetate" C36H32O8 743 970 53.20% w9n11 798225 1-(2-Hydroxymethylphenyl)-2-phenyl-2-propanol C16H18O2 675 862 8.07% w9n11 302415 2-Hydroxy-2-(2'-nitro-1'-phenylethyl)cyclohexan-1-one C14H17NO4 667 923 6.02% 91420-88-1 w9n11 360699 met_865 30266 22266 16380 7533 6691 4766 6568 5949 6199 1717 5630 6014 500 6134 6834 8364 6972 7601 14.8854104 14.44255479 13.99964774 12.87900881 12.70800613 12.21856324 12.68123841 12.53843146 12.59781979 10.74567432 12.45891921 12.55410915 8.965784285 12.58261245 12.73851453 13.02997735 12.76735685 12.89197352 met865 9.766233766 0.134847916 -0.002763485 0.185893571 0.112817095 -0.20613539 -0.082784189 0.136196114 12.60185939 14.44253764 12.60582989 11.91956756 11.42897042 12.89643591 0 0 1 1 0 2 12.65866828 0.995512254 0.182718927 0 0 0 0 C36H32O8 2.951851499 black -0.765417254 -0.78209995 -1.266897303 -0.831420947 -1.021077498 -0.879457008 -0.577432022 -0.524409955 -0.564879433 -0.400537145 -0.469600953 -0.550846115 -0.438903426 -0.450102115 -0.462911398 -0.663684029 -0.670398338 -0.967098111 47053 1 72 2996 10.063 289.001099 192 3-Iodo-5-(5-methyl-2-thienyl)pyrrole C9H8INS 956 956 43.10% w9n11 433978 4-(Trimethylsilyl)thianthrene 5-oxide C15H16OS2Si 954 954 39.80% w9n11 475429 " 3-O-Acetyl-5,6-O,S-carbonyl-1,2-isopropylidene-5(S)-thio-?L-idofuranose" C12H16O7S 897 897 7.46% w9n11 474645 met_1031 269910 232090 372216 375965 269395 417175 416708 350304 376382 263077 398971 485493 379883 318988 290521 497344 570220 460614 18.0421189 17.82432484 18.50578055 18.52023884 18.03936355 18.67029318 18.66867727 18.41824794 18.52183811 18.0051256 18.60592436 18.88909097 18.53519563 18.28314263 18.14828293 18.92388455 19.12115912 18.81319874 met1031 12.41558442 0.053314418 1.615380494 1.194956016 1.775434969 1.752868503 1.784680522 1.809235695 18.40996519 18.12407476 18.53625444 18.50004698 18.32220706 18.95274747 1 0 0 1 0 2 18.48706614 0.995829465 0.101213361 0 0 0 0 C9H8INS 28.71917907 black 1.094078253 1.114406608 1.376383187 1.631293742 1.519890672 1.694957067 1.835940875 1.73763908 1.752724953 1.620689407 1.78604858 1.947303578 1.791299584 1.762663584 1.704642342 1.827943343 1.857973417 1.741790325 33378 1 31 6882 23.101002 57.070065 -168 " Oxalic acid, isobutyl nonyl ester" C15H28O4 886 902 19.30% mainlib 23960 " Oxalic acid, isobutyl nonyl ester" C15H28O4 886 902 19.30% w9n11 387114 Pentadecane (CAS) C15H32 857 920 5.47% 629-62-9 w9n11 216745 met_801 183773 185021 91935 192084 177484 180651 238831 259878 349631 158708 249064 251832 326806 286131 283835 76998 99332 137561 17.4875653 17.4973295 16.48832659 17.55137783 17.43732945 17.46284572 17.86563058 17.98747498 18.41547358 17.27601533 17.92615698 17.94210209 18.31807495 18.12631629 18.11469298 16.23253335 16.59997094 17.06971198 met801 17.31601732 0.008189379 1.357556167 0.928292659 1.649270371 1.714277516 1.561468721 1.168303455 17.483851 17.15774046 18.08952638 17.71475813 18.1863614 16.63407209 1 0 0 0 1 2 17.55649169 0.995862459 0.048467697 0 0 1 1 C15H28O4 2.470458424 black -1.111421564 -1.035195755 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 46997 1 33 5006 16.806999 270.974152 -658 " 2-Benzylamino-6,7-dichloronaphthazarin" C17H11Cl2NO4 682 777 59.40% w9n11 613197 " 1-Benzyl-3-(3'-methylbut-2'-enyl]-4,8-dimethoxyquinoline" C23H25NO3 641 733 13.60% w9n11 614042 " 10-Hydroxy-5-trimethylsilyl-8,8a,9,10-tetrahydrophenanthrene-6(7H)-one" C17H22O2Si 601 807 3.14% w9n11 427573 met_1028 50665 45827 67148 67710 50426 73659 69085 61218 77240 57133 71916 71362 70773 57870 47512 85165 96163 76239 15.62870184 15.48391022 16.03505681 16.0470813 15.62188017 16.16857419 16.07608488 15.90166829 16.23706054 15.80203667 16.13402516 16.12286843 16.11091145 15.82052802 15.53600432 16.37797303 16.55319428 16.21824158 met1028 14.51082251 0.02442241 0.928699228 0.535337945 1.084137236 1.041413314 1.080643632 1.099386771 15.94584522 15.71588962 16.07160457 16.01964342 15.82248127 16.3831363 1 0 0 1 0 2 16.00255104 0.996456451 0.061282158 0 0 1 1 C17H11Cl2NO4 16.12269698 black 0.425943248 0.488259561 0.691811027 0.942087783 0.842897818 1.001112082 1.097141894 1.035507516 1.119762299 0.993557866 1.098794747 1.149578282 1.106397931 1.058380372 0.95946164 1.120961762 1.149245292 1.027953259 27309 0.998895 83 14622 49.07 264.258667 -322 " Diethyl 2-allyl-2-[2'-cyano-2',4'-hexadienyl]malonate" C17H25NO4 594 952 91.20% w9n11 483852 " 2-(5-Bromo-3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)ethyl nitrate" C7H8BrN3O5 473 696 4.65% w9n11 444819 " 5,9-Dibromo-2,2,6,6-tetramethyl-3-nonanone" C13H24Br2O 450 732 1.69% 67489-21-8 w9n11 594231 met_563 500 1497 500 500 500 584 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 10.54785851 8.965784285 8.965784285 8.965784285 9.189824559 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met563 8.294372294 0.217320339 -0.995597299 -1.172614955 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.040464376 9.493142358 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.071255899 0.996605594 0.246160133 0 0 0 0 C17H25NO4 5.385340677 black 0.558563399 -1.255579027 0.553688199 0.503963729 0.414889752 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.368323635 -0.912222436 0.464241287 0.174545436 0.497877907 0.462182982 0.544568971 23206 1 14 16028 53.786999 171.12709 -111 " 1-[(1',1'-dimethylethyl)diphenylsilyl]hex-1-yn-3-ol" C22H28OSi 767 767 83.00% 126741-71-7 w9n11 557330 hydroxy-9-formylacridine C18H17NO2 711 771 15.80% w9n11 407220 " 4-(p-Methoxyphenyl)-3-.DELTA(2).-(butylthio)-1,2,4-triazolin-5-one" C13H17N3O2S 537 814 0.32% w9n11 406087 met_440 500 500 1349 500 575 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 10.39767463 8.965784285 9.167418146 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met440 10.32034632 0.111793734 -0.997487748 -1.181456342 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.032995572 9.443081067 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.061243641 0.996882539 0.161149479 0 0 0 0 C22H28OSi 3.181569769 black -0.545705649 0.469350331 0.481702162 -1.031289174 -1.021077498 -0.996562187 -0.239255362 0.522248663 0.164959897 0.044523321 -0.89416719 -0.074545323 -0.153081933 -0.902007961 -0.914764625 0.140614593 0.129248907 0.010720451 44341 1 61 11201 37.591999 135.080902 -1302 ?-IROL C14H24O 606 880 18.80% w9n11 205395 NONYLPHENOL ISOMER C15H24O 596 782 13.30% 25154-52-3 w9n11 237838 ?-IROL C14H24O 592 861 11.20% w9n11 205396 met_966 58833 37901 36694 26378 22469 27359 16948 19071 17113 38042 18817 14864 27985 19720 18791 36344 31770 31159 15.84433798 15.20994829 15.16325656 14.68704756 14.4556483 14.73972788 14.04882741 14.21909287 14.06280507 15.21530548 14.19974902 13.85953479 14.77236613 14.26737193 14.19775422 15.14942959 14.95537747 14.92736131 met966 15.87878788 0.014419562 0.561404112 0.450287761 0.53430898 0.640046864 0.628143268 0.720306804 14.62747458 15.40584761 14.11024179 14.42486309 14.41249743 15.01072279 0 1 1 1 0 3 14.67283454 0.996908575 0.048467697 0 0 1 1 C14H24O 3.593341817 black 0.891942429 0.717599154 0.925578139 0.73015932 0.747150088 0.789892139 -0.929047357 0.701886035 -0.894633495 0.886515971 -0.89416719 -0.91438692 -0.912222436 0.759161674 -0.914764625 0.85840412 0.948301991 0.908666973 16484 1 93 11378 38.186001 99.043892 -1187 " TRANS-1,2-DICARBOXYMETHYLCYCLOPROPANE" C7H10O4 626 890 21.20% 826-35-7 w9n11 82552 (E)-2-butenedioic acid diethyl ester C8H12O4 621 860 17.10% w9n11 112529 " Dimethyl trans-1,2-Cyclopropanedicarboxylate" C7H10O4 618 874 15.10% w9n11 82587 met_275 24370 500 14903 7221 8000 7087 7346 7547 7635 8736 8112 6529 8440 8314 8863 8944 9300 9284 14.57281863 8.965784285 13.86331516 12.81798293 12.96578428 12.79095933 12.84274318 12.88168756 12.89841244 13.09275714 12.98584194 12.67264633 13.04302728 13.02132703 13.1135794 13.12670447 13.183015 13.18053081 met275 18.11255411 0.005956988 0.068547992 -0.34395654 0.187839463 0.25531462 0.200150227 0.209847897 12.85824218 12.46730602 12.87428106 12.9170818 13.05931124 13.16341676 1 0 0 0 0 1 12.89627938 0.99705053 0.048467697 0 0 1 1 C7H10O4 2.593722553 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -0.023044474 -0.096854877 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.527263757 -0.914764625 -0.937350513 -0.249010343 -0.967098111 23250 1 18 2730 9.171 91.054207 -146 " (exo, trans)-Tetracyclo[5.2.1.0(2,6).0(3,5)]dec-8-ene-4-spiro[cyclobutane]" C13H16 739 765 95.00% w9n11 114891 " (1R,2R)-N-Benzyl-2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-sulfonamide" C16H23NO3S 566 751 1.97% w9n11 488819 " (1R,2S)-N-Benzyl-2-hydroxy-7,7-dimethylbicyclo[2.2.1]heptane-1-sulfonamide" C16H23NO3S 549 762 1.07% w9n11 488820 met_442 76857 61726 65863 60531 63709 66454 66671 65604 80402 51698 54563 69896 59426 70216 63202 66647 63985 69844 16.22988904 15.91359068 16.00718061 15.88538656 15.95920957 16.02006842 16.02477175 16.00149616 16.29494377 15.65782085 15.73563535 16.09292228 15.85880666 16.09951219 15.94768259 16.02425232 15.96544611 16.09184856 met442 16.24242424 0.012510264 0.93143855 0.626559744 1.093892371 1.0834128 1.027159844 1.000984669 15.95488819 16.05022011 16.10707056 15.82879282 15.96866715 16.02718233 0 0 1 0 0 1 15.99638659 0.997405764 0.048467697 0 0 1 1 C13H16 9.928492749 black -1.418631617 -1.255579027 -0.870158382 -1.031289174 -0.964611884 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47545 1 28 11224 37.668999 335.047699 245 2-[5'-(Ethoxycarbonylmethyl)-N-methyl-4'-oxothiazolidin-2'-ylidene]-1-phenylethanethione C16H17NO3S2 891 891 76.40% w9n11 553660 " 3-(?-Styryl)-1,2-bis(methoxycarbonyl)indolizine" C20H17NO4 772 813 4.12% w9n11 554387 " 6-Iodo-3-phenyl-7-methyl-1,2-benzisoxazole" C14H10INO 770 870 3.80% w9n11 553447 met_1053 9249 8847 7946 6791 6384 6008 5710 5454 5012 11464 6098 3964 5898 5458 5270 8418 6487 6295 13.17508167 13.11097261 12.95601308 12.72940832 12.64024494 12.5526691 12.47927503 12.41309898 12.2911707 13.48482289 12.57412044 11.95274125 12.52601011 12.41415668 12.36358725 13.03926179 12.66333572 12.61999066 met1053 13.67965368 0.03342666 0.007902397 -0.187073584 0.05365941 0.077429884 0.129993286 0.102546403 12.64077412 13.08068912 12.3945149 12.67056153 12.43458468 12.77419606 0 1 0 1 0 2 12.67090926 0.997621707 0.07320101 0 0 1 1 C16H17NO3S2 8.894520903 black -0.253321661 -0.146588587 -0.161310505 0.0175369 0.007919691 -0.001749401 0.07217574 0.062188578 0.026613913 0.333939536 0.109046392 -0.053006069 0.093602119 0.084192146 0.054495388 0.193825317 0.075690029 0.038123864 29852 0.765474 234 14185 47.604 56.061737 -1785 " Heptadecane, 3-methyl-" C18H38 615 703 8.71% 6418-44-6 replib 6078 " Heptadecane, 3-methyl-" C18H38 615 703 8.71% 6418-44-6 w9n11 337146 " Hexadecane, 3-methyl-" C17H36 608 699 6.67% 6418-43-5 mainlib 23980 met_652 500 767247 94904 8260 500 500 500 500 500 500 500 2718 500 500 500 500 500 500 8.965784285 19.54933157 16.53418127 13.01192607 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.40832974 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met652 4.294372294 0.636906737 -0.64045743 0.329127663 -0.907767027 -0.909665007 -0.685540516 -0.949746451 10.31449821 15.01643238 8.965784285 9.779966103 8.965784285 8.965784285 0 1 1 1 1 4 10.33875027 0.997654257 0.657530384 0 0 0 0 C18H38 1.17766862 black -1.418631617 1.764299477 1.805879351 0.711443372 0.425361069 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 33337 1 16 4376 14.693 57.070019 -493 Tetradecane (CAS) C14H30 831 831 8.54% 629-59-4 w9n11 178290 Pentatriacontane (CAS) C35H72 827 954 7.21% 630-07-9 w9n11 765471 Docosane (CAS) C22H46 818 945 5.24% 629-97-0 w9n11 493292 met_800 129547 125097 58348 124534 118273 151164 161282 172077 330513 113871 155354 173375 240526 190796 189700 58303 72755 83974 16.98311608 16.93268767 15.83239558 16.92618015 16.85176124 17.20575507 17.29922591 17.39269475 18.33434749 16.79704085 17.24519986 17.40353636 17.87583333 17.5416714 17.53336015 15.8312825 16.15075878 16.35765509 met800 16.96969697 0.00939526 1.221051913 0.770807232 1.532661869 1.561619222 1.401141677 1.024543833 16.99456549 16.58273311 17.67542272 17.14859236 17.65028829 16.11323212 1 0 0 0 1 2 17.03405372 0.997681807 0.048467697 0 0 1 1 C14H30 3.88416382 black -1.418631617 -1.255579027 -0.438484665 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 43786 1 65 11533 38.706001 121.06501 -331 " N,N'-Ethylenebis[p-methoxybenzylidenealdimine]" C18H20N2O2 790 971 56.50% w9n11 454784 NONYLPHENOL ISOMER C15H24O 742 772 11.70% 25154-52-3 w9n11 237836 " 1,1,2,2,3,3-hexamethyl-4,5-bis(methylene)cyclopentane" C13H22 734 842 8.73% 96806-52-9 w9n11 127412 met_960 418851 259087 252937 157226 155227 174503 119863 114085 103670 197585 136379 100229 152929 123970 114589 220510 208666 191433 18.67607759 17.9830771 17.94841857 17.26248029 17.24401999 17.41289231 16.87102686 16.79974959 16.66163894 17.5921139 17.05726199 16.61294047 17.22250249 16.91963151 16.80610903 17.75048456 17.67083602 17.54648002 met960 16.53679654 0.011145154 1.308057079 1.216138735 1.282377446 1.37164237 1.383168751 1.451044392 17.3064642 18.20252442 16.7774718 17.08743879 16.98274768 17.65593353 0 1 1 1 0 3 17.34122324 0.997995583 0.048467697 0 0 1 1 C18H20N2O2 3.127809819 black 1.168789255 0.995554903 1.055214611 1.167034604 1.180715601 1.230951042 1.212459894 1.171795649 1.127160179 1.371260224 1.23983174 1.152425254 1.311940837 1.246834151 1.205448271 1.358979293 1.313591023 1.264060528 8053 0.864448 114 11151 37.424 135.080658 -452 [(E)-1-butyl-2-hex-2-enylidene]cyanamide C11H18N2 723 955 48.10% w9n11 126689 " 1,6-Bis(hydroxymethyl]-cis-bicyclo[4.3.0]nonane" C11H20O2 716 930 36.90% w9n11 141654 " Benzil, 2-hydroxy-2'-methoxy- (CAS)" C15H12O4 691 913 11.20% 107943-61-3 w9n11 341321 met_118 219985 110559 108212 77518 68853 78065 55561 53569 47127 89566 61600 43928 73927 58636 54600 102607 89745 88174 17.74704563 16.75445695 16.72350097 16.24224373 16.0712319 16.25238825 15.76178495 15.70911074 15.52426623 16.45066356 15.91064273 15.4228532 16.17381375 15.83949907 15.73661333 16.64676963 16.45354394 16.42806569 met118 15.22077922 0.018607332 0.996522229 0.907709286 0.970551454 1.068220778 1.054197308 1.134340211 16.18862129 17.07500118 15.66505397 15.92805316 15.91664205 16.50945975 0 1 1 1 0 3 16.21884202 0.99813669 0.051985432 0 0 1 1 C11H18N2 3.609466065 black 0.678381558 0.68781124 0.701148538 0.659978525 0.624955449 0.542623524 0.605377731 0.543225505 -0.894633495 0.638322681 0.521060885 0.512370764 0.60661247 -0.902007961 0.549616399 0.693970683 0.637667444 0.728594987 12208 1 42 11151 37.424 135.080658 -334 (Dimethylphenylsilyl)(pyridin-3-yl)(pyrrolidino)methane C18H24N2Si 821 996 55.40% w9n11 454849 1-Adamantyl isocyanide C11H15N 799 851 21.90% w9n11 89100 " 1-Isopropyl-1,3-dihydro-2-benzofuran" C11H14O 772 820 6.44% w9n11 91442 met_203 219985 110559 108212 77518 68853 78065 55561 53569 47127 89566 61600 43928 73927 58636 54600 102607 89745 88174 17.74704563 16.75445695 16.72350097 16.24224373 16.0712319 16.25238825 15.76178495 15.70911074 15.52426623 16.45066356 15.91064273 15.4228532 16.17381375 15.83949907 15.73661333 16.64676963 16.45354394 16.42806569 met203 15.22077922 0.018607332 0.996522229 0.907709286 0.970551454 1.068220778 1.054197308 1.134340211 16.18862129 17.07500118 15.66505397 15.92805316 15.91664205 16.50945975 0 1 1 1 0 3 16.21884202 0.99813669 0.051985432 0 0 1 1 C18H24N2Si 3.609466065 black -0.106861736 -1.255579027 -0.194275754 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.266829225 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.301109323 -0.967098111 20599 1 113 11151 37.424 135.080658 -216 (Dimethylphenylsilyl)(pyridin-3-yl)(pyrrolidino)methane C18H24N2Si 745 992 74.10% w9n11 454849 1-Adamantyl isocyanide C11H15N 671 804 9.86% w9n11 89100 " 7-(3,5-dimethyl-4-hydroxyphenyl)-1-methoxy-1-heptene" C16H24O2 667 878 8.33% w9n11 319055 met_363 219985 110559 108212 77518 68853 78065 55561 53569 47127 89566 61600 43928 73927 58636 54600 102607 89745 88174 17.74704563 16.75445695 16.72350097 16.24224373 16.0712319 16.25238825 15.76178495 15.70911074 15.52426623 16.45066356 15.91064273 15.4228532 16.17381375 15.83949907 15.73661333 16.64676963 16.45354394 16.42806569 met363 15.22077922 0.018607332 0.996522229 0.907709286 0.970551454 1.068220778 1.054197308 1.134340211 16.18862129 17.07500118 15.66505397 15.92805316 15.91664205 16.50945975 0 1 1 1 0 3 16.21884202 0.99813669 0.051985432 0 0 1 1 C18H24N2Si 3.609466065 black 1.025812768 0.931490429 0.98762487 0.151779845 0.171437346 0.108097639 0.429719927 0.195901582 0.144830126 0.352671214 0.24296359 0.043676354 0.10699354 0.286170661 0.129789019 0.251069589 0.270985958 0.107369155 29872 1 46 13134 44.077003 167.090469 -700 " 8-chloro-6,11-dihydro-11-(4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridin-5-one" C19H17ClN2O 631 657 44.90% 117811-11-7 w9n11 527588 " 5,7-dichloro-2,8-dihydroxy-1,3-dimethyl-9H-xanthen-9-one" C15H10Cl2O4 627 679 37.90% w9n11 526432 " 4,8-Diphosphathiophenetriptycene 4-oxide" C12H6OP2S3 574 594 7.49% w9n11 526096 met_653 500 4835 3440 500 1358 500 500 500 500 500 500 500 663 500 500 500 500 997 8.965784285 12.23930017 11.74819285 8.965784285 10.40726776 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.37286506 8.965784285 8.965784285 8.965784285 8.965784285 9.961449694 met653 2.493506494 0.869193683 -0.881751781 -0.764796729 -0.907767027 -0.871329252 -0.920334869 -0.858448492 9.446278778 10.98442577 8.965784285 8.965784285 9.101477876 9.297672755 0 1 1 1 1 4 9.463028994 0.998229931 0.876470654 0 0 0 0 C19H17ClN2O 3.790876367 black -1.418631617 1.269955399 -1.266897303 -1.031289174 -1.021077498 0.415818124 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.022849048 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 39942 1 11 3158 10.607 141.014664 -181 " 3,4-Difluorobenzaldehyde" C7H4F2O 854 874 24.60% 34036-07-2 replib 22480 " 3,4-Difluorobenzaldehyde" C7H4F2O 854 874 24.60% 34036-07-2 w9n11 53053 4'-Cyanophenylacetonitrile C9H6N2 854 861 24.60% w9n11 54404 met_892 5509 4691 4519 2747 2879 2847 2269 2471 2070 11680 2625 3904 2189 2304 2317 3572 500 2049 12.42757475 12.19567979 12.14178784 11.4236412 11.49135207 11.47522678 11.14784089 11.2708793 11.01541505 13.51175265 11.35810171 11.93073734 11.09605624 11.169925 11.17804233 11.80251637 8.965784285 11.00070427 met892 13.45454545 0.036359519 -0.32024629 -0.412878928 -0.296848292 -0.288574689 0.017738193 -0.500573476 11.46340668 12.25501412 11.14471175 12.2668639 11.14800786 10.58966831 0 1 0 1 1 3 11.48085319 0.998480383 0.07697992 0 0 1 1 C7H4F2O 13.29449081 black 1.179475876 1.241551053 0.878297344 1.523875423 1.575713837 1.589281723 1.721531941 1.742304639 1.864955896 1.492119453 1.662545862 1.801466119 1.76679619 1.801637898 1.789384036 1.207927044 1.186221186 1.29478149 31793 1 38 3710 12.459 57.070034 -1048 " 3-tert-Butyl-1,4-pentadiene" C9H16 679 891 42.10% 49826-91-7 w9n11 29535 " Pentane, 3-methyl- (CAS)" C6H14 654 908 12.80% 96-14-0 w9n11 5431 1-Penten-3-ol (CAS) C5H10O 650 810 10.80% 616-25-1 w9n11 5120 met_746 508981 463332 170434 215189 351933 302023 293585 315396 386233 191798 298831 460046 395175 436942 413050 133559 115965 196914 18.95725228 18.8216868 17.37885364 17.71524481 18.42494127 18.20429889 18.16341873 18.26680484 18.55911191 17.54922815 18.18897029 18.8114186 18.59213215 18.73708226 18.65595691 17.02711767 16.82332992 17.58720616 met746 17.9047619 0.00647466 1.533515076 1.264268245 1.716798965 1.849777583 1.695314064 1.309853597 18.11482832 18.38593091 18.32977849 18.18320568 18.66172377 17.14588458 0 0 0 0 1 1 18.14130469 0.998540548 0.048467697 0 0 1 1 C9H16 4.580627177 black 0.356648229 0.359360743 0.418729816 0.625117112 1.047860508 0.519048754 0.598550744 0.54147933 0.64334609 0.753954352 0.712460273 0.646945477 0.504267152 0.788361469 0.751807426 0.641750376 0.568998185 0.581043433 47619 1 85 8007 26.876001 341.018188 -157 " Ethyl 4-(chloromethylene)-2,2-diphenyl-3-oxazoline-5-carboxylate" C19H16ClNO3 868 880 66.00% w9n11 567372 " 3-Formyl-N-methyl-9-[phenylethynyl]dibenzo[2,3-a : 5,6-a'] (1,4)-thiazine" C22H15NOS 825 836 14.60% w9n11 568046 " Diethyl 3,4-dihydro-2-naphthyl-phosphonate" C20H23O3P 795 813 4.05% w9n11 570075 met_1058 513915 432272 471826 352183 347311 409111 367961 374992 380916 329863 336039 334278 317895 347522 339802 367734 358022 369289 18.97117024 18.72157986 18.8478954 18.42596575 18.40586858 18.6421328 18.48919334 18.51650029 18.53911336 18.33150744 18.35826915 18.35068888 18.2781908 18.40674479 18.37433482 18.48830305 18.44968872 18.49439076 met1058 18.21645022 0.00571344 1.638231987 1.392302704 1.769118896 1.76194333 1.740943307 1.677910518 18.49132238 18.84688183 18.51493566 18.34682182 18.35309013 18.47746084 0 0 1 1 1 3 18.50783806 0.999107638 0.048467697 0 0 1 1 C19H16ClNO3 12.68857625 black 1.351278604 1.354455351 1.471174158 1.605022235 1.622526863 1.687146863 1.784794174 1.765051716 1.757510798 1.713597298 1.717193835 1.792038788 1.718691334 1.798012568 1.769126088 1.706985448 1.672655475 1.654090632 47558 1 37 11392 38.233002 161.096313 350 17?-hydroxy-3?-methoxy-5?-androstan-16-one C20H32O3 883 913 98.80% 110248-06-1 w9n11 518738 " 2-Methoxy-4,6-bis(2,2,2-trifluoro-1-hydroxyethyl)phenol" C11H10F6O4 679 700 0.98% w9n11 516313 " 2,3-BIS(4-ISOPROPYLPHENYL)-2,3-DIMETHYLBUTANE" C24H34 598 748 0.10% 33398-01-5 w9n11 524119 met_1054 39570 26322 25807 25544 16351 20294 13441 13591 13895 42167 18801 11599 24685 16942 15851 26359 22486 19528 15.27211944 14.68398149 14.65547482 14.64069684 13.99709125 14.30876563 13.71435286 13.73036399 13.76227821 15.36382676 14.19852178 13.50171281 14.59134702 14.04831657 13.95228624 14.68600802 14.45673942 14.25325658 met1054 14.94372294 0.020698969 0.47445163 0.303680282 0.429333475 0.578776522 0.607725907 0.569725444 14.31551791 14.87052525 13.73566502 14.35468712 14.19731661 14.46533467 0 1 0 1 0 2 14.32470574 0.999358603 0.054197301 0 0 1 1 C20H32O3 4.213540778 black 0.327226294 0.274249183 0.309565368 0.550164286 0.387891387 0.485299216 0.424130117 0.429708573 0.434161734 0.868816987 0.560673242 0.393687492 0.677095046 0.551545575 0.507688944 0.651115071 0.570648381 0.48741288 37740 1 21 4584 15.391 99.013695 -172 2-Acetylthiazole C5H5NOS 784 801 82.10% 24295-03-2 replib 3060 2-Acetylthiazole C5H5NOS 783 801 82.10% 24295-03-2 w9n11 32269 2-Acetylthiazole C5H5NOS 777 809 82.10% 24295-03-2 w9n11 32273 met_858 23817 24273 22760 11476 11740 10115 9393 8064 8939 6462 9570 9478 7284 7866 10241 11399 12162 11877 14.53970408 14.56706481 14.47421294 13.48633225 13.51914479 13.3042087 13.19737029 12.97727992 13.12589773 12.65776504 13.22430321 13.21036695 12.83051521 12.94141447 13.32206898 13.47661965 13.57009287 13.53588285 met858 11.61904762 0.071027368 0.229735825 0.208925062 0.251422211 0.247508427 0.232664212 0.310431355 13.43656191 14.52699394 13.10018265 13.03081173 13.03133288 13.52753179 0 1 1 1 0 3 13.4433706 0.999493528 0.123983361 0 0 0 0 C5H5NOS 6.433220389 black 1.052393472 1.126221073 0.782994528 1.347534484 1.428744923 1.461314965 1.573197521 1.631579675 1.733651426 1.37549918 1.531601454 1.685538177 1.63262082 1.674801183 1.665709262 1.147427185 1.134959765 1.251819601 21734 1 29 1146 3.856 73.028496 -1187 " Propanoic acid, 3,3'-sulfonylbis-" C6H10O6S 620 648 34.00% 6291-88-9 mainlib 44677 " Propanoic acid, 3,3'-sulfonylbis-" C6H10O6S 620 648 34.00% 6291-88-9 w9n11 207563 " Propanoic acid, 3,3'-sulfonylbis-" C6H10O6S 620 648 34.00% 6291-88-9 w9n11 207564 met_409 51251 39181 49882 32125 37233 30975 29257 23335 22389 39195 37980 37757 25371 25477 39952 32836 29710 34262 15.64529253 15.2578666 15.60623169 14.97140883 15.18429424 14.91881666 14.83649422 14.51020785 14.45050247 15.258382 15.21295229 15.20445652 14.63089276 14.63690779 15.28598011 15.00299077 14.85866098 15.06432175 met409 15.11688312 0.01936685 0.672392205 0.477105251 0.672004022 0.765427905 0.855412999 0.710412903 15.02483991 15.50313027 14.59906818 15.2252636 14.85126022 14.9753245 0 1 0 1 1 3 15.03080936 0.999602853 0.052747904 0 0 1 1 C6H10O6S 18.93892531 black 1.03751091 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10482 1 65 10811 36.283001 135.080566 -452 (1S)-1-methyl-8-isopropylbicyclo[5.3.0]dec-7-en-2-one C14H22O 699 844 47.90% 117106-98-6 w9n11 199280 4-Azido-phenol C6H5N3O 624 771 6.22% w9n11 42182 " 4,6-Bis(4-ethoxybenzylthio)-5-nitropyrimidine" C22H23N3O4S2 624 676 6.22% 325957-76-4 mainlib 120201 met_161 104364 66645 70997 35842 34037 42792 22691 25724 24412 44247 27914 23294 35214 25382 25537 50650 41270 40479 16.67126462 16.02420902 16.11547044 15.12936352 15.05481626 15.38505349 14.46983257 14.65082737 14.57530288 15.43329202 14.76870125 14.50767078 15.10386149 14.63151813 14.64030143 15.62827465 15.33280582 15.30488603 met161 13.64502165 0.033862846 0.718081675 0.687156406 0.661777807 0.748059082 0.763858565 0.833969981 15.18974442 16.2703147 14.56532094 14.90322135 14.79189369 15.42198883 0 1 1 1 0 3 15.1905479 0.999947107 0.073414651 0 0 1 1 C14H22O 3.722971151 black 0.049697432 0.14993508 0.163659997 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.202580979 0.157716301 -0.967098111 23451 0.947577 71 10811 36.283001 135.080566 -464 4-Azido-phenol C6H5N3O 794 900 18.20% w9n11 42182 " 1,2-bis[p-Methylbenzoyloxy-(p-methoxyphenyl)]-ethene" C32H28O8 784 977 12.80% w9n11 785550 " 10-Methylundeca-2,4,8-triene" C12H20 779 850 10.30% w9n11 96003 met_454 104364 66645 70997 35842 34037 42792 22691 25724 24412 44247 27914 23294 35214 25382 25537 50650 41270 40479 16.67126462 16.02420902 16.11547044 15.12936352 15.05481626 15.38505349 14.46983257 14.65082737 14.57530288 15.43329202 14.76870125 14.50767078 15.10386149 14.63151813 14.64030143 15.62827465 15.33280582 15.30488603 met454 13.64502165 0.033862846 0.718081675 0.687156406 0.661777807 0.748059082 0.763858565 0.833969981 15.18974442 16.2703147 14.56532094 14.90322135 14.79189369 15.42198883 0 1 1 1 0 3 15.1905479 0.999947107 0.073414651 0 0 1 1 C6H5N3O 3.722971151 black -1.134664465 -0.98611716 -0.538727645 0.599485876 0.626587328 0.843822175 -0.434977816 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 8991 1 9 7400 24.838999 94.005791 -907 Phenyl 1-methylimidazole-2-carboxylate C11H10N2O2 593 793 61.80% w9n11 186310 N-(Pent-4-en-yl)Isobutyronitrile C9H15N 549 877 13.40% w9n11 46123 trans-N-(p-Toluenesulfonyl)-3-benzyl-2-[(1'E)-proenpyl]azetidine C20H23NO2S 534 590 8.11% w9n11 567657 met_140 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met140 15.65367965 0.015738588 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C11H10N2O2 3.784604645 black -0.004516862 -0.109393036 -0.170161035 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 12149 1 7 3995 13.415 105.064438 -331 3-(Benzyloxymethyl)-1-phenyl-3-buten-1-ol C18H20O2 843 934 21.90% w9n11 376935 2-Cyclopropyl-2-nitro-1-phenyl-ethanol C11H13NO3 834 923 15.90% mainlib 79044 2-Cyclopropyl-2-nitro-1-phenyl-ethanol C11H13NO3 834 923 15.90% w9n11 200727 met_202 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met202 17.76623377 0.00684373 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C18H20O2 7.831862691 black -1.418631617 -1.255579027 -1.266897303 2.670046134 2.808495054 2.773528019 2.967875063 2.912668272 2.893836703 2.939669424 2.893507713 -0.91438692 2.946833558 3.008927057 -0.914764625 2.85394776 2.810672576 2.797749738 15857 1 5 15362 51.552998 122.086441 -278 endo-3-Oxobicyclo[3.2.1]oct-6-ene-2-ethanal C10H12O2 832 880 60.80% 129492-12-2 w9n11 94538 exo-3-Oxobicyclo[3.2.1]oct-6-ene-2-ethanal C10H12O2 823 872 60.80% 129492-12-2 w9n11 94539 " Benzenesulfonamide, N-(4-methoxyphenyl)-N,4-dimethyl- (CAS)" C15H17NO3S 800 878 16.30% 21969-24-4 w9n11 439977 met_261 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met261 15.65367965 0.015738588 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C10H12O2 2.368173447 black 0.431734568 0.577502652 0.586793766 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 17933 1 4 10305 34.585999 132.081223 137 N-Methyl-N-[2-methyl-1-(trimethylsiloxy)propyl]acetamide C10H23NO2Si 897 916 64.70% w9n11 227602 " Propanimidamide, N-(1-chloro-2-methyl-1-propenyl)-2-methyl-, monohydrochloride (CAS)" C8H16Cl2N2 860 877 15.70% 40645-72-5 w9n11 207881 " 1-Cyano-1-phenyl-2,2,2-trifluoroethanol" C9H6F3NO 844 844 9.06% 93923-55-8 w9n11 183639 met_309 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met309 15.65367965 0.015738588 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C10H23NO2Si 3.818921726 black 1.80983738 1.808041405 1.876306869 2.040363747 2.16802667 2.170732834 2.300509149 2.268549096 2.328612825 2.107431534 2.177985093 2.334061343 2.220923591 2.31951026 2.291792575 2.177460304 2.126760634 2.144296085 20436 1 8 10215 34.284 149.116669 135 " rel-(3aR,5aS,9S,9aR)-3a,4,5,5a,8,9-hexahydro-5a,9-dimethyl-3H-cyclopent[c]inden-3-one" C14H18O 907 938 65.00% 113378-65-7 w9n11 187692 4-Oxo-6-Phenylhex-5-ynoic Acid C12H10O3 873 906 16.70% 14901-29-2 w9n11 186719 " 3-(p-anisyl)-5-methyl-(1,2,4)-oxadiazole" C11H10N2O2 869 899 14.10% 122503-21-3 w9n11 186262 met_359 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met359 16.06926407 0.013386989 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C14H18O 4.349453652 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 0.563369927 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 21812 1 10 10974 36.830002 217.184006 -1449 " 2-tert-Butyl-4,5,6,7-tetramethylisoindoline" C16H25N 559 740 34.20% 126134-02-9 w9n11 269687 " 3a,4-cis-3a,6a-cis-3-(4-methylphenyl)-3a,5,6,6a-tetrahydro-4H-cyclopenta[d]isoxazole-4-ol" C13H15NO2 551 782 25.50% w9n11 228369 " 5-Methoxy-1,2,3,4-tetrahydro-1-naphthaleneacetic Acid Ethyl Ester" C15H20O3 531 723 11.60% w9n11 318603 met_410 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met410 17.76623377 0.00684373 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C16H25N 5.896931692 black 0.430536247 0.427784571 0.572994935 0.642325289 0.72035611 0.654495217 0.743901517 0.64728682 0.62482373 0.83880107 0.842711949 0.884725979 0.688267392 0.71987679 0.888139532 0.739138935 0.681574009 0.710525766 22079 1 18 8934 29.986 176.143311 -110 " 4,8-Dimethoxy-2(1H)-quinolone-3-boronic acid" C11H12BNO5 861 861 84.10% w9n11 320006 2-Acetyl-10-nitrophenanthrene C16H11NO3 792 792 12.50% w9n11 366946 " 4-Hydroxy-6-methoxy-7-methyl-5,8-quinolinedione" C11H9NO4 744 744 2.59% w9n11 233310 met_419 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met419 17.76623377 0.00684373 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C11H12BNO5 5.874184986 black -1.418631617 -1.255579027 -1.266897303 -0.103627312 -0.006117544 0.527263594 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 22080 1 11 10000 33.562 176.143372 -830 2-Hexylacetanilide C14H21NO 625 953 49.90% w9n11 234318 " 3,4-Dihydropyridazin-6(1H)-one, 3-(2-butylpyrrol-5-yl)-" C12H17N3O 576 576 10.30% mainlib 164614 " 3,4-Dihydropyridazin-6(1H)-one, 3-(2-butylpyrrol-5-yl)-" C12H17N3O 576 576 10.30% w9n11 233787 met_420 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met420 16.06926407 0.013386989 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C14H21NO 5.248297837 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 22359 1 6 9492 31.858 163.133972 -591 1-Allyl-5-methoxy-2-methylpyridinium tetrafluorofluoroborate C10H13NO 779 779 24.10% w9n11 92682 " 3,4-Dihydro-(1H)-quinoline-2-thione" C9H9NS 764 764 14.60% w9n11 92425 " tricarbonyl[1-deuteriomethyl-3-deuterio-4,4-dimethyl-3,4-dihydrophenyl] iron complexe" C12H12D2FeO3 756 874 10.90% 97286-61-8 w9n11 356916 met_429 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met429 17.76623377 0.00684373 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C10H13NO 5.120659552 black 1.480574538 1.361770731 1.436261457 1.570962451 1.567821145 1.601621184 1.580638934 1.511745805 1.455376268 1.739974744 1.59731434 1.471895865 1.682214552 1.632548777 1.576128234 1.75455209 1.69740252 1.661566148 24464 1 8 15410 51.714001 185.115753 -1682 " Sebacic acid, di(1-(4-fluorophenyl)ethyl) ester" C26H32F2O4 418 468 29.30% mainlib 172212 3-(Hydroxymethyl)-1-(4-methoxyphenyl)-2-butanone C12H16O3 392 950 8.77% 128869-60-3 w9n11 203714 " Sebacic acid, di(1-(2-fluorophenyl)ethyl) ester" C26H32F2O4 391 438 8.43% mainlib 172213 met_479 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met479 15.65367965 0.015738588 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C26H32F2O4 3.579606092 black -1.418631617 0.43756964 0.506616991 -1.031289174 -1.021077498 -0.219094762 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.123139363 -0.967098111 28909 1 16 13583 45.584 263.103424 -1090 " 3-(phenylamino)-5,5-bis(trifluoromethyl)-1,2,4-dithiazoline" C10H6F6N2S2 503 625 64.70% 125379-52-4 w9n11 545616 " [(6-Bromonaphthalen-2'-yl)oxy]-(1,1-dimethylethyl)dimethylsilane" C16H21BrOSi 477 490 19.40% w9n11 555596 " 7-(p-chlorophenyl)-4,5-dihydro-7H-thieno[2,3-c]thiopyran-4,5-dicarboxylic Anhydride" C15H9ClO3S2 431 759 4.08% 77868-66-7 w9n11 555328 met_617 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met617 15.65367965 0.015738588 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C10H6F6N2S2 5.771837136 black 0.189016321 0.115765512 -1.266897303 0.258502001 0.319245425 0.307768602 -0.029675942 -0.899620229 0.114072973 0.343324638 0.211673522 0.20337007 0.154115094 0.099769269 0.153420619 0.390515717 0.36075033 0.389097785 6240 1 9 7063 23.708 81.050644 106 N-Acetyl-N-methyl-2-phenylglycine C11H13NO3 996 996 9.13% w9n11 200808 " Carbamic acid, (chlorosulfonyl)-, 2,2,2-trifluoro-1-(trifluoromethyl)ethyl ester (CAS)" C4H2ClF6NO4S 994 994 8.42% 107914-96-5 w9n11 488032 " 2-{N-[4,4,4-Trifluoro-2-(N'-phenyl-N'-acetylamido)-2,4-dioxobutyl]amino}phenol" C18H15F3N2O4 993 993 8.09% w9n11 643746 met_74 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met74 16.06926407 0.013386989 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C11H13NO3 3.418704404 black -0.104445019 -0.009488902 0.107939827 0.228752473 0.102403271 0.063887821 0.385111514 0.338970733 0.280376635 0.299155746 0.161849708 0.028943046 0.165279311 0.113162014 0.306678387 0.176414619 0.147188331 0.205975978 45466 1 6 13369 44.865997 207.033249 405 " 3-(Cyclohexylamino)-1,5-dihydro-5-ethylidene-4-(n-propyl)-2H-pyrrol-2-one" C15H24N2O 953 953 94.00% w9n11 318730 " 2?-D-Ribofuranosyl-8-nitro-s-triazolo[1,5-a]pyridine" C11H12N4O6 826 826 4.09% 59696-95-6 w9n11 452517 1-Methoxy-4-(phenylethynyl)benzene C15H12O 778 778 0.84% w9n11 205569 met_994 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met994 16.70995671 0.010410436 -1.01630962 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 0 0 0 0 0 0 8.965784285 1 0.048467697 0 0 1 1 C15H24N2O 4.614480071 black 0.286142353 0.344028684 0.427497308 0.473779211 0.471934748 0.364963687 0.383358917 -0.899620229 0.265961848 0.716383802 0.425971847 0.284750775 0.654486123 0.556171062 0.541541767 0.722942646 0.691448281 0.635733307 44342 0.809766 37 11242 37.729 175.111862 -1424 " 1-Ethyl-3-bromo-1,2,4-triazole" C4H6BrN3 581 811 22.50% 64907-54-6 mainlib 138179 " 1-Ethyl-3-bromo-1,2,4-triazole" C4H6BrN3 581 811 22.50% 64907-54-6 w9n11 118794 (Adamant-2-yl)nitromethane C11H17NO2 576 641 18.10% w9n11 168737 met_967 8749 5845 6394 6350 3830 4749 3470 3296 3572 9147 4362 2639 5224 4057 4313 6214 5171 4884 13.09490241 12.51298731 12.64250303 12.63254088 11.90312868 12.21340804 11.76071995 11.68650053 11.80251637 13.15908294 12.09077405 11.36577564 12.35093918 11.98619759 12.074476 12.60130653 12.33622759 12.25384748 met967 13.76623377 0.032359306 -0.101267572 -0.276755382 -0.127293975 -0.007345003 -0.002132687 -0.001658941 12.24969253 12.75013092 11.74991228 12.20521088 12.13720426 12.3971272 0 1 1 1 0 3 12.24791711 1.000144957 0.071880097 0 0 1 1 C4H6BrN3 4.64130674 black 0.529245738 0.57913671 0.669280779 0.780531676 0.753737235 0.869325272 0.979506844 0.922188841 0.959601927 0.884467932 0.905149014 1.233227505 0.960321489 0.975696051 0.98522986 0.901977237 0.896423492 0.911811298 47724 1 133 6122 20.551001 266.999878 492 " Cyclopentasiloxane, decamethyl- (CAS)" C10H30O5Si5 932 955 94.30% 541-02-6 w9n11 625387 " Cyclopentasiloxane, decamethyl-" C10H30O5Si5 928 929 94.30% 541-02-6 mainlib 234336 " Cyclopentasiloxane, decamethyl- (CAS)" C10H30O5Si5 928 929 94.30% 541-02-6 w9n11 625386 met_1067 1.62E+06 1.40E+06 1.30E+06 1.04E+06 1.34E+06 1.37E+06 1.29E+06 1.31E+06 1.59E+06 860629 1.06E+06 1.23E+06 1.09E+06 1.23E+06 1.21E+06 1.19E+06 1.12E+06 1.27E+06 20.62756238 20.4169954 20.31008019 19.9881521 20.35380157 20.38574446 20.29893963 20.32113538 20.60059533 19.71503193 20.01563283 20.23022688 20.0558967 20.23022688 20.20657562 20.18253014 20.0950673 20.27639707 met1067 16.69264069 0.010481752 2.126374417 1.831395218 2.29922369 2.277408809 2.206492657 2.149505674 20.24256604 20.45154599 20.40689012 19.98696388 20.16423307 20.18466484 0 0 1 1 1 3 20.23885958 1.000183136 0.048467697 0 0 1 1 C10H30O5Si5 12.99206194 black 1.80983738 1.808041405 1.876306869 2.040363747 2.16802667 2.170732834 2.300509149 2.268549096 2.328612825 2.107431534 2.177985093 2.334061343 2.220923591 2.31951026 2.291792575 2.177460304 2.126760634 2.144296085 17733 1 97 6122 20.551001 266.999878 475 " Cyclopentasiloxane, decamethyl- (CAS)" C10H30O5Si5 921 945 93.30% 541-02-6 w9n11 625387 " Cyclopentasiloxane, decamethyl-" C10H30O5Si5 905 906 93.30% 541-02-6 mainlib 234336 " Cyclopentasiloxane, decamethyl-" C10H30O5Si5 905 906 93.30% 541-02-6 w9n11 625384 met_307 1.62E+06 1.40E+06 1.30E+06 1.04E+06 1.34E+06 1.37E+06 1.29E+06 1.31E+06 1.59E+06 860629 1.06E+06 1.23E+06 1.09E+06 1.23E+06 1.21E+06 1.19E+06 1.12E+06 1.27E+06 20.62756238 20.4169954 20.31008019 19.9881521 20.35380157 20.38574446 20.29893963 20.32113538 20.60059533 19.71503193 20.01563283 20.23022688 20.0558967 20.23022688 20.20657562 20.18253014 20.0950673 20.27639707 met307 16.69264069 0.010481752 2.126374417 1.831395218 2.29922369 2.277408809 2.206492657 2.149505674 20.24256604 20.45154599 20.40689012 19.98696388 20.16423307 20.18466484 0 0 1 1 1 3 20.23885958 1.000183136 0.048467697 0 0 1 1 C10H30O5Si5 12.99206194 black -0.441152678 -1.255579027 -0.208115638 -1.031289174 -0.398429504 -0.365429838 -0.929047357 -0.899620229 -0.469645208 -0.120834107 -0.494283458 -0.91438692 -0.131511505 -0.417990665 -0.464561979 -0.049413291 -0.944790729 -0.233510007 10163 1 22 4180 14.035 71.08493 -452 " 3-Octen-2-one, (E)- (CAS)" C8H14O 728 758 75.50% 18402-82-9 w9n11 31280 5-methylene-6-hepten-3-ol C8H14O 679 707 15.50% 59163-76-7 w9n11 31570 3-(3-THIENYL)-2-METHYL PROPANAL C8H10OS 646 759 4.06% 65857-52-5 w9n11 74334 met_154 10942 8512 500 2590 10113 9325 8856 10359 14013 500 9869 11655 10703 9418 9533 6066 5485 7615 13.41758884 13.05528244 8.965784285 11.33873638 13.30392341 13.18688801 13.11243951 13.33859712 13.77447823 8.965784285 13.26868819 13.50866138 13.38572761 13.20120501 13.21871458 12.56652978 12.42127591 12.89462832 met154 8.398268398 0.210352525 -0.000693996 -0.538190191 0.336850647 0.314732268 -0.084868146 0.061702754 12.60984927 11.81288519 13.40850495 11.91437795 13.26854907 12.627478 1 0 1 0 0 2 12.60635903 1.000276863 0.238766635 0 0 0 0 C8H14O 5.064832918 black -0.225791925 -0.273372928 -0.258241698 -0.080309471 0.08781786 0.105864552 0.037567227 0.020876692 -0.11077943 -0.114166765 0.053696569 -0.91438692 0.085646927 -0.069457736 0.140572457 -0.074739603 -0.027579634 0.078889904 25552 0.94486 98 11607 38.953999 135.080826 -811 " 2-Dimethyl(phenyl)silylmethylpenta-1,4-diene" C14H20Si 773 999 1.77% w9n11 226599 " (1S)-1-(2-Naphthy)-1,3-dihydroisobenzothiophene" C19H16S 773 999 1.77% w9n11 399639 2-(p-Methoxybenzoyl)-1-(diethylphosphonate)ethane C14H21O5P 773 999 1.77% w9n11 464306 met_497 311373 219397 216576 128968 129788 139662 101129 96329 84305 149645 101347 81141 117620 95201 95242 162064 160417 158767 18.24828432 17.74318427 17.72451385 16.97665362 16.98579747 17.09158001 16.62583724 16.55568257 16.36333058 17.19118455 16.62894386 16.30814346 16.84377387 16.53868911 16.5393103 17.30620413 17.29146751 17.27655155 met497 16.05194805 0.013477841 1.227696938 1.134588955 1.208841587 1.274292287 1.276132074 1.350268261 17.01801037 17.90532748 16.51495013 16.70942396 16.64059109 17.29140773 0 1 1 1 0 3 17.01234008 1.000333305 0.048467697 0 0 1 1 C14H20Si 3.467701121 black 0.637798834 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 43531 1 25 11607 38.953999 135.080826 -714 " 3-(p-Methoxyphenyl)-7-(p-methylphenyl)-2-phenyl-1,2,4-triazino[5,6-e]-1,3,4-oxadiazinium chloride hydrchloride salt" C24H21Cl2N5O2 614 665 68.30% w9n11 758178 " 5,5-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-2-ol and 4-(2'-hydroxyphenyl)-4-methylpentanal" C12H16O2 582 664 18.20% w9n11 160471 4-Methoxy-N'-(2-oxoindolin-3-ylidene)benzhydrazide C16H13N3O3 530 590 3.64% 82973-18-0 mainlib 119515 met_952 311373 219397 216576 128968 129788 139662 101129 96329 84305 149645 101347 81141 117620 95201 95242 162064 160417 158767 18.24828432 17.74318427 17.72451385 16.97665362 16.98579747 17.09158001 16.62583724 16.55568257 16.36333058 17.19118455 16.62894386 16.30814346 16.84377387 16.53868911 16.5393103 17.30620413 17.29146751 17.27655155 met952 16.05194805 0.013477841 1.227696938 1.134588955 1.208841587 1.274292287 1.276132074 1.350268261 17.01801037 17.90532748 16.51495013 16.70942396 16.64059109 17.29140773 0 1 1 1 0 3 17.01234008 1.000333305 0.048467697 0 0 1 1 C24H21Cl2N5O2 3.467701121 black -0.464856682 -1.255579027 -0.33272757 -1.031289174 -0.101115245 0.175990348 0.164288318 0.217544631 0.278130422 -0.952450498 0.358166604 0.296060552 0.366575375 0.191021393 0.116034329 0.236791492 0.275767904 0.176625433 11245 1 20 4683 15.723 119.085304 -740 " 1-CYANO-3,3,3-TRIFLUOROPROPYNE" C4F3N 539 707 41.80% 66051-48-7 w9n11 24708 " 1-CYANO-3,3,3-TRIFLUOROPROPYNE" C4F3N 528 833 41.80% 66051-48-7 w9n11 24710 " 2-Butynenitrile, 4,4,4-trifluoro-" C4F3N 524 957 41.80% 66051-48-7 w9n11 24709 met_183 17395 16098 12345 12855 14904 19218 16638 16996 23385 15504 14328 17382 17488 17138 16820 10938 10888 12060 14.08638506 13.97459384 13.59163922 13.65004199 13.86341196 14.23017058 14.0221944 14.05290763 14.51329581 13.92035286 13.80654962 14.08530647 14.09407769 14.06491114 14.03789009 13.41706135 13.41045135 13.55794229 met183 15.79220779 0.01491381 0.36268364 0.032743956 0.557924316 0.541669264 0.490532248 0.292254737 13.91454151 13.88420604 14.19613261 13.93740298 14.0656263 13.46181833 1 0 0 0 1 2 13.90903725 1.000395732 0.048467697 0 0 1 1 C4F3N 7.573955606 black -0.032529384 -0.008206493 0.034392492 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.414554427 -0.118779362 -0.89416719 -0.91438692 -0.046438151 -0.056817979 -0.914764625 -0.352804844 0.079234202 0.071829993 43785 0.978156 78 11498 38.588001 121.06501 -474 " 1,1,2,2,3,3-hexamethyl-4,5-bis(methylene)cyclopentane" C13H22 785 877 25.90% 96806-52-9 w9n11 127412 2-(4-Methoxyphenyl)pentanal C12H16O2 778 919 19.80% w9n11 160590 7-Butyl-7-octen-5-yne C12H20 775 950 17.50% w9n11 96029 met_959 325430 170579 166670 118480 116357 130825 91454 85887 78683 143321 102219 71852 117187 91373 86375 154270 145300 138214 18.31198773 17.38008052 17.34663492 16.85428402 16.82819848 16.99727873 16.48075865 16.39015216 16.26376434 17.12889049 16.64130386 16.13274069 16.83845301 16.4794803 16.39832619 17.23509801 17.14867518 17.07654423 met959 15.30735931 0.017996241 1.192900416 1.073186256 1.170471907 1.254741086 1.254505739 1.312210281 16.89325374 17.67956772 16.37822505 16.63431168 16.5720865 17.15343914 0 1 1 1 0 3 16.88352602 1.000576167 0.051067868 0 0 1 1 C13H22 3.137374491 black 2.465740608 2.348589916 2.604645604 2.417923873 2.261781442 2.715820937 2.800237009 2.802007349 2.862049164 2.7455158 2.856927416 2.845983845 2.968306558 2.694200356 2.655755017 2.660139856 2.667926513 2.572938188 47301 1 20 3804 12.774 285.02597 281 " 1,3-Bis(fluorodimethylsilyl)-2,2,4,4-tetramethyl-1,3-diaza-2,4-disilacyclobutane" C8H24F2N2Si4 970 970 84.00% w9n11 457874 " naphtho[2',1':4,5]thieno[2,3-c]quinoline (CAS)" C19H11NS 878 878 7.02% 96547-31-8 w9n11 424716 2-Chloro-3-methyl-6-(2-thienyl)-5-phenylpyridine C16H12ClNS 852 852 2.10% w9n11 423923 met_1043 27457 14342 22802 17298 14803 24906 17291 16068 14739 48785 15874 18327 17892 11469 11086 20386 19511 20386 14.74488638 13.8079586 14.47687275 14.07831762 13.85360196 14.60420572 14.07773369 13.97190275 13.84735102 15.57415001 13.95437809 14.16168303 14.12702704 13.48545199 13.43645129 14.31529111 14.2520001 14.31529111 met1043 12.84848485 0.045506119 0.436130286 0.160408788 0.494169787 0.432343365 0.668497536 0.522263358 14.17870843 14.34323925 13.96566249 14.56340371 13.68297677 14.29419411 0 1 0 1 0 2 14.16989526 1.000621964 0.089688424 0 0 1 1 C8H24F2N2Si4 22.31297714 black 0.181266083 0.039880819 0.260079461 0.393443536 0.347708599 0.567238724 0.52768106 0.497098447 0.457729854 0.928687625 0.492794793 0.58401019 0.545916727 0.390571918 0.360541451 0.548169613 0.514142733 0.504477727 26013 1 52 14305 48.006001 108.073601 -1132 " 2,3,4,5-Tetrahydro-4-(3',4'-Dimethoxybenzyl)-7-methoxy-2-oxo-1H-benzazepine" C20H23NO4 459 830 63.00% w9n11 567792 " Dimethyl ester of 6-acetoxy-1-hydroxy-3-oxobicyclo[3.2.1]octan-2,4-dicarboxylic acid" C14H18O8 423 644 15.60% 82031-41-2 w9n11 501298 3-(diethoxyphosphinyl)-2-norbornanone C11H19O4P 380 564 3.43% 109467-61-0 w9n11 310889 met_526 2776 500 500 500 1140 500 500 500 500 760 769 500 595 500 500 500 1842 500 11.43879185 8.965784285 8.965784285 8.965784285 10.15481811 8.965784285 8.965784285 8.965784285 8.965784285 9.569855608 9.586839788 8.965784285 9.216745858 8.965784285 8.965784285 8.965784285 10.84705735 8.965784285 met526 3.255411255 0.776174452 -0.905317143 -1.085491931 -0.907767027 -0.886031365 -0.805459874 -0.776676697 9.362128893 9.790120141 8.965784285 9.374159894 9.049438143 9.592875305 0 1 0 1 0 2 9.354475553 1.000818147 0.787065581 0 0 0 0 C20H23NO4 2.251251901 black 0.164238112 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.058026982 -0.899620229 -0.894633495 0.056170987 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47493 1 52 12461 41.818996 303.268616 122 " N,N-Diethyl-2,4,6-trisopropylbenzamide" C20H33NO 975 994 33.00% 64712-52-3 w9n11 474187 " Methyl 3-oxo-5-phenyl-3H-pyrrolo[2,1,5-de]quinolizin-1-carboxylate" C19H13NO3 968 987 25.30% w9n11 473970 " Methyl 5-oxo-3-phenyl-5H-pyrrolo[2,1,5-de]quinolizin-1-carboxylate" C19H13NO3 968 987 25.30% w9n11 473971 met_1052 46799 56157 56490 26046 32650 47370 47465 33447 31106 11830 43336 16529 35783 32216 27868 20932 56990 39026 15.51419008 15.77717825 15.78570788 14.66877421 14.99479537 15.53168605 15.53457646 15.02958919 14.92490527 13.53016245 15.40327838 14.01271182 15.12698673 14.97548976 14.76632185 14.35342254 15.79842117 15.25214798 met1052 9.056277056 0.170437739 0.683250133 0.527894727 0.830425316 0.795010553 0.594507779 0.753963135 15.06508521 15.69235874 15.16302364 14.31538422 14.95626611 15.1346639 0 0 1 1 0 2 15.05233932 1.000846771 0.200602073 0 0 0 0 C20H33NO 7.251934408 black 0.394241593 0.56671955 0.622723038 0.557988734 0.667288782 0.824472882 0.942830762 0.792195422 0.756249763 0.3468459 0.895627673 0.541049765 0.828422403 0.816707857 0.739901398 0.558758442 0.940936781 0.762194182 23009 0.954145 223 12461 41.818996 303.268616 103 " N,N-Diethyl-2,4,6-trisopropylbenzamide" C20H33NO 897 983 35.30% 64712-52-3 w9n11 474187 " Methyl 3-oxo-5-phenyl-3H-pyrrolo[2,1,5-de]quinolizin-1-carboxylate" C19H13NO3 886 972 24.20% w9n11 473970 " Methyl 5-oxo-3-phenyl-5H-pyrrolo[2,1,5-de]quinolizin-1-carboxylate" C19H13NO3 886 972 24.20% w9n11 473971 met_436 46799 56157 56490 26046 32650 47370 47465 33447 31106 11830 43336 16529 35783 32216 27868 20932 56990 39026 15.51419008 15.77717825 15.78570788 14.66877421 14.99479537 15.53168605 15.53457646 15.02958919 14.92490527 13.53016245 15.40327838 14.01271182 15.12698673 14.97548976 14.76632185 14.35342254 15.79842117 15.25214798 met436 9.056277056 0.170437739 0.683250133 0.527894727 0.830425316 0.795010553 0.594507779 0.753963135 15.06508521 15.69235874 15.16302364 14.31538422 14.95626611 15.1346639 0 0 1 1 0 2 15.05233932 1.000846771 0.200602073 0 0 0 0 C20H33NO 7.251934408 black 1.501021557 1.52269877 1.581856423 1.118098981 1.006021293 0.936670342 1.054457253 0.98500907 0.956671154 1.097617615 0.963007962 0.816702812 0.900787391 0.960433009 0.951679428 1.016221341 0.977957743 0.94247279 41266 1 16 4715 15.83 57.070099 -1066 " 2-(1-Hydroxy-2,2-dimethylpropyl)-2-cyclohexenone" C11H18O2 664 808 32.30% w9n11 136862 " Isomer A of 1-Butyl-2,3,6-trimethylcyclohexane" C13H26 662 725 29.80% w9n11 137711 2-(2'-Oxobutyl)-1-cyclopentanone C9H14O2 633 686 8.45% 137846-67-4 w9n11 75285 met_914 85952 79981 33862 79371 35768 104392 76338 85775 120172 46963 64945 83952 87412 90284 89444 33605 35059 50583 16.39124359 16.2873697 15.04737957 16.27632436 15.12638183 16.67165163 16.22011377 16.3882696 16.87474126 15.51923695 15.98693084 16.35727707 16.41554373 16.46218272 16.44869709 15.03638828 15.09749723 15.62636498 met914 15.06493506 0.019757635 0.950249842 0.586137703 1.201959176 1.218055359 1.062710632 0.787013111 16.02478594 15.90866428 16.49437488 15.95448162 16.44214118 15.25341683 1 0 1 0 1 3 16.01061576 1.000885049 0.053276806 0 0 1 1 C11H18O2 3.605186292 black 0.468198254 0.365092992 0.39515648 0.571691135 0.544264959 0.537326477 0.649915748 0.638180383 0.58697319 1.122763815 0.662592332 0.648736932 0.639591423 0.632846672 0.597674876 0.769893812 0.676516356 0.641357382 27637 1 10 6980 23.43 82.055878 -165 " 1,2-dihydro-1-hydroxy-3-(trichloromethyl)-2,4,1-benzodiazaborine" C8H6BCl3N2O 830 830 83.90% w9n11 356109 " N,N'-Bis(1-chloro-2-methylprop-1-enyl)piperazine" C12H20Cl2N2 759 759 12.00% w9n11 356979 " (2,6-Diisopropyl-phenyl)phosphonyl dibromide - dichloride" C12H17Br2Cl2P 699 699 2.12% w9n11 702536 met_571 500 500 500 5942 500 500 7543 4768 2829 2608 500 500 500 2775 4551 500 500 500 8.965784285 8.965784285 8.965784285 12.53673289 8.965784285 8.965784285 12.88092271 12.21916852 11.46607646 11.34872815 8.965784285 8.965784285 8.965784285 11.43827206 12.15196787 8.965784285 8.965784285 8.965784285 met571 16.95238095 0.009459854 -0.684598838 -1.313702649 -0.002417627 -0.370998294 -0.69422518 -0.949746451 10.15610049 8.965784285 12.18872256 9.760098908 10.85200807 8.965784285 1 0 1 0 1 3 10.14647962 1.000948197 0.048467697 0 0 1 1 C8H6BCl3N2O 3.50217149 black 0.079740671 -0.013547293 -0.009732641 0.211404185 0.174256296 -0.996562187 0.110704415 -0.899620229 0.020506955 0.312089432 0.127556406 -0.059245017 0.217947713 0.089823155 0.083804275 0.338324016 0.24126462 0.320951654 31311 1 152 11592 38.903999 149.096237 -373 Tetradecanoic acid C14H28O2 692 711 61.90% 544-63-8 replib 9631 Tetradecanoic acid C14H28O2 692 711 61.90% 544-63-8 w9n11 261749 Tetradecanoic acid (CAS) C14H28O2 663 808 61.90% 544-63-8 w9n11 261732 met_743 843971 557425 544365 357724 367279 403275 287384 263513 239762 444511 309494 219764 356762 280968 271794 454564 451211 438905 19.6868339 19.08841818 19.05421479 18.44848739 18.48651688 18.62140445 18.13262022 18.00751461 17.8712435 18.7618596 18.23955192 17.74559555 18.44460243 18.1000463 18.05215408 18.79412391 18.78344271 18.74354918 met743 16.29437229 0.012258202 1.645935998 1.510114069 1.626238132 1.717741958 1.712610066 1.75976936 18.51880291 19.27648896 18.00379278 18.24900235 18.19893427 18.77370527 0 1 1 1 0 3 18.50038472 1.000995557 0.048467697 0 0 1 1 C14H28O2 3.832414169 black 0.47100379 0.547903278 0.198059924 0.742413459 0.807876649 0.84097106 0.930754211 0.969531505 1.051076483 0.681747222 0.844618954 0.896202323 0.99164791 0.999032984 0.926856028 0.430696372 0.386338674 0.515440872 10831 1 114 12700 42.620998 73.0327 -1709 " 1,3-Dioxolane, 2-pentadecyl-" C18H36O2 490 602 10.80% 4360-57-0 mainlib 40594 " 1,3-Dioxolane, 2-pentadecyl-" C18H36O2 490 602 10.80% 4360-57-0 w9n11 422349 " 1,3-Dioxolane, 2-pentadecyl- (CAS)" C18H36O2 490 602 10.80% 4360-57-0 w9n11 422351 met_175 97301 77553 70114 31879 24439 19247 18940 15183 12721 19697 15035 14572 16281 18426 15491 25242 21491 30758 16.57016701 16.24289497 16.09741492 14.96031875 14.57689763 14.23234597 14.20914871 13.89016926 13.63492447 14.26568829 13.87603725 13.83091128 13.99090169 14.1694553 13.91914266 14.6235386 14.39144499 14.90867408 met175 14.3030303 0.026428369 0.551199919 0.695661665 0.47943491 0.530627805 0.505285569 0.618034957 14.58985412 16.3034923 13.91141415 13.99087894 14.02649988 14.64121922 0 1 1 1 0 3 14.5747009 1.001039693 0.063663004 0 0 1 1 C18H36O2 1.713538008 black 0.345456563 0.393964839 0.430140899 1.201780672 1.194434715 1.11252566 -0.929047357 -0.525361903 -0.894633495 0.081842435 0.218990905 -0.617359702 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 23256 1 59 12700 42.620998 73.0327 -1750 bis[(t-butyl)dimethylsilyl] oxalate C14H30O4Si2 372 719 24.50% w9n11 511824 " 1,2,4-thiadiazol-5(4H)-one, 4-butyl-3-methyl-" C7H12N2OS 357 927 14.90% 64671-68-7 w9n11 112216 " (2S,5R)-5-Allyl-5-(2-bromoallyl)-2,5-dihydro-3,6-dimethoxy-2-isopropylpyrazine" C15H25BrN2O2 334 412 5.43% w9n11 573274 met_443 97301 77553 70114 31879 24439 19247 18940 15183 12721 19697 15035 14572 16281 18426 15491 25242 21491 30758 16.57016701 16.24289497 16.09741492 14.96031875 14.57689763 14.23234597 14.20914871 13.89016926 13.63492447 14.26568829 13.87603725 13.83091128 13.99090169 14.1694553 13.91914266 14.6235386 14.39144499 14.90867408 met443 14.3030303 0.026428369 0.551199919 0.695661665 0.47943491 0.530627805 0.505285569 0.618034957 14.58985412 16.3034923 13.91141415 13.99087894 14.02649988 14.64121922 0 1 1 1 0 3 14.5747009 1.001039693 0.063663004 0 0 1 1 C14H30O4Si2 1.713538008 black -1.023410388 -1.069375066 -1.153503533 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 24081 0.981786 141 12700 42.620998 73.0327 -314 " 1,3-Dimethyl-6-(4-chlorophenyl)pyrazolo[3,4-b]pyrazine 4-oxide" C13H11ClN4O 664 701 89.80% w9n11 391818 " Estran-3-one, 17-hydroxy-, (5?,17?)- (CAS)" C18H28O2 551 585 5.53% 1434-85-1 w9n11 399370 " 1-Chloro-1-fluoro-2,5-diphenylbenzocyclopropene" C19H12ClF 536 567 3.35% 68962-37-8 w9n11 449444 met_466 97301 77553 70114 31879 24439 19247 18940 15183 12721 19697 15035 14572 16281 18426 15491 25242 21491 30758 16.57016701 16.24289497 16.09741492 14.96031875 14.57689763 14.23234597 14.20914871 13.89016926 13.63492447 14.26568829 13.87603725 13.83091128 13.99090169 14.1694553 13.91914266 14.6235386 14.39144499 14.90867408 met466 14.3030303 0.026428369 0.551199919 0.695661665 0.47943491 0.530627805 0.505285569 0.618034957 14.58985412 16.3034923 13.91141415 13.99087894 14.02649988 14.64121922 0 1 1 1 0 3 14.5747009 1.001039693 0.063663004 0 0 1 1 C13H11ClN4O 1.713538008 black -1.418631617 -0.118980205 -0.183496279 -1.031289174 -1.021077498 -0.813533899 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 42038 1 96 11564 38.810001 135.080795 -103 " 1-(3,3-dimethylbutenyl)-2-formyl-1-cyclohexene" C13H20O 932 947 18.90% 114048-86-1 w9n11 161228 (E)-2-(2H(1)-4-Methoxyphenylethene C9H9DO 927 976 15.30% w9n11 41591 " (2S,3S)-Methyl 2-(tert-Butoxycarbonylamino)-4-(4-methoxyphenyl)-3-methyl-4-oxobutanoate" C18H25NO6 912 958 9.24% w9n11 588922 met_929 2.14E+06 1.39E+06 1.38E+06 944048 926503 1.02E+06 716965 675825 616588 1.14E+06 787817 569326 906162 740201 699125 1.19E+06 1.15E+06 1.13E+06 21.02917937 20.40665345 20.39623684 19.84850069 19.82143612 19.96013772 19.45154317 19.36629019 19.23394729 20.12060239 19.58750102 19.11889546 19.78940947 19.49755756 19.4151909 20.18253014 20.13320243 20.10789134 met929 16.9004329 0.009656218 2.024360429 1.875491648 2.003726499 2.107217358 2.098469693 2.137562754 19.87669151 20.61068988 19.35059355 19.60899963 19.56738598 20.14120797 0 1 1 1 0 3 19.8557754 1.001053402 0.048467697 0 0 1 1 C13H20O 3.480566646 black 1.883887142 1.725344694 1.816732487 1.966117317 1.96408439 1.988750413 1.980463828 1.920164237 1.873712404 2.148460816 1.996245691 1.908637621 2.081162359 2.045115762 1.999820529 2.138602662 2.08099853 2.032776033 44604 0.914671 21 11507 38.618999 135.080765 -259 N-phenyl-N-ehylaniline C14H15N 813 896 40.40% 606-99-5 w9n11 174631 1H-9-methoxy-benz[f]indole C13H11NO 800 882 26.10% 121045-68-9 w9n11 174457 2-[4(or 5)-(2-Phenylimidazolyl)]propionitrile C12H11N3 798 880 24.10% 52910-09-5 w9n11 174278 met_978 62575 45372 43413 30715 30357 32506 25369 24030 21292 34136 27364 18810 29740 20338 23296 39113 39402 35456 15.93329877 15.46951463 15.4058395 14.90665576 14.8897416 14.98841842 14.63077903 14.55254903 14.37802385 15.0590064 14.73999151 14.19921223 14.86011703 14.31189019 14.50779464 15.25536058 15.26598124 15.11374217 met978 15.82683983 0.01471419 0.645316275 0.504049406 0.649708187 0.682035293 0.696031977 0.775776833 14.92827193 15.6028843 14.52045064 14.66607005 14.55993395 15.21169466 0 1 1 1 0 3 14.91220672 1.001077319 0.048467697 0 0 1 1 C14H15N 3.497780069 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.748252431 -0.929047357 -0.899620229 -0.894633495 -0.728299885 -0.89416719 -0.91438692 -0.912222436 0.018885734 -0.914764625 -0.937350513 -0.944790729 -0.967098111 42666 1 119 9970 33.462002 205.159317 -107 3-(Dimethylphenylsilyl)-2-methylpropionamide C12H19NOSi 928 955 37.10% w9n11 239955 4-[Phenylethynyl]-acetophenone C16H12O 926 953 34.20% w9n11 238749 " Phenol, 2,6-bis(1,1-dimethylethyl)-4-methyl- (CAS)" C15H24O 906 925 15.60% 128-37-0 w9n11 237850 met_944 5.49E+06 4.53E+06 3.64E+06 3.19E+06 4.74E+06 4.60E+06 5.09E+06 6.01E+06 6.12E+06 2.36E+06 3.79E+06 4.04E+06 2.98E+06 4.78E+06 4.34E+06 2.52E+06 2.75E+06 4.84E+06 22.38837472 22.11107962 21.79550702 21.60512499 22.17645563 22.13320243 22.27923423 22.51893356 22.54510022 21.17035543 21.85376642 21.94592386 21.5068809 22.18857919 22.04926361 21.2649923 21.39100019 22.20657562 met944 17.17748918 0.008652609 2.608267254 2.282151553 2.871290837 2.775956704 2.679858195 2.545912316 21.97159435 22.09832045 22.447756 21.6566819 21.9149079 21.62085604 0 0 1 1 1 3 21.94770446 1.001088492 0.048467697 0 0 1 1 C12H19NOSi 6.131113046 black 1.452767571 1.330865812 1.388722412 1.528367749 1.535270589 1.569752314 1.540946911 1.465958131 1.424523239 1.718660477 1.581094532 1.456270427 1.65999246 1.587656763 1.520947871 1.706008114 1.648991633 1.611284221 13927 1 44 11027 37.007999 173.084335 -350 Methyl 4-Phenylselenomethyl-1-thiacyclopentan-3-one-4-carboxylate C13H14O3SSe 627 895 82.00% w9n11 540984 " 9-methyl-4-phenylsulfonyl-1,6-methanobicyclo[6.3.0]undeca-2-en-12-one" C19H22O3S 576 598 16.50% 129918-58-7 w9n11 542421 " 5-Chloro-6-(2,6-dichlorophenyl)-3-methyl-8H-imidazo[2,1-c][1,4]oxazin-8-one" C13H7Cl3N2O2 460 580 0.96% w9n11 535942 met_235 36180 38919 33669 2736 1612 1418 1553 568 500 1393 500 1272 1084 949 1325 1316 500 500 15.14290479 15.24818702 15.03913325 11.41785251 10.65463603 10.46964182 10.60084211 9.14974712 8.965784285 10.44397954 8.965784285 10.31288296 10.08214904 9.890264277 10.37177664 10.36194377 8.965784285 8.965784285 met235 12 0.061968804 -0.491854177 0.377505385 -0.735346736 -0.582712118 -0.650581358 -0.82051192 10.84737679 15.14340835 9.572124506 9.907548928 10.11472999 9.431170781 0 1 1 1 1 4 10.83379651 1.00125351 0.113278556 0 0 0 0 C13H14O3SSe 4.676943895 black 0.001802321 -0.031255629 0.01093275 -1.031289174 -1.021077498 0.037064355 -0.929047357 -0.899620229 -0.051036966 0.023786249 -0.89416719 -0.323513925 -0.515621288 -0.902007961 -0.914764625 -0.937350513 -0.944790729 0.013815722 42506 1 15 7923 26.594 142.077072 155 " Naphthalene, 2-methyl- (CAS)" C11H10 929 929 65.30% 91-57-6 w9n11 55016 (E/Z)-4-Phenylpent-1-yn-3-ene C11H10 879 879 13.30% w9n11 55042 methylnaphthalene C11H10 861 904 6.84% w9n11 55027 met_940 6926 6998 5501 6465 5012 4868 4936 5340 5995 4134 5173 5331 6496 6141 5991 3734 4210 4495 12.75780667 12.77272695 12.42547819 12.65843465 12.2911707 12.24911345 12.26912668 12.38262403 12.54954404 12.01332267 12.33678548 12.38019047 12.66533592 12.58425789 12.54858112 11.86650621 12.03960452 12.1341054 met940 18.21645022 0.00571344 -0.059338854 -0.304743435 0.05472301 0.124356774 0.009461707 -0.107943183 12.39957294 12.65200394 12.40043158 12.24343287 12.59939164 12.01340538 0 0 1 0 1 2 12.38173308 1.00144082 0.048467697 0 0 1 1 C11H10 5.342448372 black 0.389675322 0.486571391 0.335676088 0.776858729 0.794616325 0.770311366 0.891365268 0.935354359 0.959455125 0.728457701 0.894710304 0.941870319 0.867897559 0.942681608 0.951758865 0.659120338 0.630403821 0.714054509 8194 1 58 11432 38.367001 149.09613 -259 " 7-acetoxy-2-methyl[1,2,4]triazolo[1,5-a]pyridine" C9H9N3O2 816 989 32.90% w9n11 157019 " 4-(Acetyloxy)-1,3-dihydro-2H-indol-2-one" C10H9NO3 809 981 25.20% w9n11 157283 " 1-Acetyl-4-hydroxy-1,2,3,4-tetrahydro-4-quinoline" C11H13NO2 801 974 18.80% w9n11 157517 met_123 485002 280997 278678 200505 182379 212768 137131 129260 116990 245099 159089 103490 183804 148175 134593 276277 251028 241368 18.88763117 18.1001952 18.08823959 17.61327869 17.47658009 17.69892166 17.06519522 16.97991637 16.83602569 17.90300507 17.27947456 16.65913184 17.48780864 17.17694253 17.03824385 18.07575594 17.93748877 17.88087489 met123 16.15584416 0.012941488 1.388795161 1.25901907 1.333680574 1.443229326 1.437702095 1.536346397 17.59626015 18.35868865 16.96037909 17.28053716 17.23433167 17.96470653 0 1 1 1 0 3 17.55972862 1.002080415 0.048467697 0 0 1 1 C9H9N3O2 3.886051193 black 0.399624461 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 0.211327593 -0.899620229 -0.894633495 0.34339466 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 22276 1 68 11432 38.367001 149.09613 -181 " 1-Acetyl-4-hydroxy-1,2,3,4-tetrahydro-4-quinoline" C11H13NO2 851 996 27.70% w9n11 157517 " 4-(Acetyloxy)-1,3-dihydro-2H-indol-2-one" C10H9NO3 842 988 20.10% w9n11 157283 3-acetoamidobenzo[b]thiophene C10H9NOS 835 977 15.40% 16810-40-5 w9n11 157136 met_428 485002 280997 278678 200505 182379 212768 137131 129260 116990 245099 159089 103490 183804 148175 134593 276277 251028 241368 18.88763117 18.1001952 18.08823959 17.61327869 17.47658009 17.69892166 17.06519522 16.97991637 16.83602569 17.90300507 17.27947456 16.65913184 17.48780864 17.17694253 17.03824385 18.07575594 17.93748877 17.88087489 met428 16.15584416 0.012941488 1.388795161 1.25901907 1.333680574 1.443229326 1.437702095 1.536346397 17.59626015 18.35868865 16.96037909 17.28053716 17.23433167 17.96470653 0 1 1 1 0 3 17.55972862 1.002080415 0.048467697 0 0 1 1 C11H13NO2 3.886051193 black -1.418631617 0.182850857 -1.266897303 0.140559331 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 44347 1 58 11432 38.367001 149.09613 -284 " 1-Acetyl-4-hydroxy-1,2,3,4-tetrahydro-4-quinoline" C11H13NO2 821 984 26.40% w9n11 157517 " Benzothiazole, 2-butyl- (CAS)" C11H13NS 818 978 23.40% 54798-95-7 w9n11 157656 " 4-(Acetyloxy)-1,3-dihydro-2H-indol-2-one" C10H9NO3 809 972 17.00% w9n11 157283 met_968 485002 280997 278678 200505 182379 212768 137131 129260 116990 245099 159089 103490 183804 148175 134593 276277 251028 241368 18.88763117 18.1001952 18.08823959 17.61327869 17.47658009 17.69892166 17.06519522 16.97991637 16.83602569 17.90300507 17.27947456 16.65913184 17.48780864 17.17694253 17.03824385 18.07575594 17.93748877 17.88087489 met968 16.15584416 0.012941488 1.388795161 1.25901907 1.333680574 1.443229326 1.437702095 1.536346397 17.59626015 18.35868865 16.96037909 17.28053716 17.23433167 17.96470653 0 1 1 1 0 3 17.55972862 1.002080415 0.048467697 0 0 1 1 C11H13NO2 3.886051193 black 0.485640371 0.414964661 0.45025825 0.563081052 0.516305855 0.604825428 0.519443774 0.566065067 0.5174181 0.8265389 0.561014447 0.496876458 0.728236032 0.614193222 0.577711339 0.779803957 0.708266623 0.672849832 33486 1 24 5673 19.044998 57.070072 -454 Tetradecane (CAS) C14H30 845 910 10.60% 629-59-4 w9n11 178302 " Heptadecane, 2-methyl- (CAS)" C18H38 840 941 8.51% 1560-89-0 w9n11 337129 Octadecane (CAS) C18H38 839 940 8.18% 593-45-3 w9n11 337178 met_807 186060 189207 77197 196873 175939 241562 267814 289593 440825 161858 255101 269912 366336 308089 301960 68355 89703 125308 17.50540841 17.52960594 16.23625716 17.58690574 17.42471579 17.882034 18.03087185 18.1436672 18.74984652 17.30436915 17.96070903 18.04212959 18.48280796 18.23298765 18.20399793 16.06075925 16.45286861 16.935119 met807 16.64069264 0.010698539 1.398432543 0.909537022 1.710370016 1.748451527 1.576976586 1.126528906 17.63121851 17.09042384 18.30812853 17.76906926 18.30659784 16.48291562 1 0 0 0 1 2 17.59142702 1.002261982 0.048467697 0 0 1 1 C14H30 2.996591126 black 0.766830443 1.019726315 0.983238373 1.40006935 1.280659161 1.111710669 1.283448838 1.147817224 1.15407921 1.097874177 1.126838488 1.016287566 1.557665344 1.365240512 1.310762526 1.085090919 1.176094126 1.021318294 36173 1 13 1142 3.843 86.03627 -623 " 1,2-Ethanediol, diacetate (CAS)" C6H10O4 745 953 40.90% 111-55-7 w9n11 59465 nadolol-tris(O-TMS) C26H51NO4Si3 722 880 15.00% w9n11 780222 N-Butyl-2-(trimethylsilyl)allylamine C10H23NSi 718 918 12.60% w9n11 143706 met_827 70909 48231 48094 33695 30222 62292 38481 36841 41311 95265 38417 27020 44174 25718 30135 27541 32040 24424 16.11368113 15.5576731 15.5535693 15.04024691 14.88331152 15.92675927 15.23185867 15.1690246 15.33423836 16.53965865 15.22945724 14.72174005 15.43090986 14.65049083 14.87915244 14.74929332 14.96758653 14.57601187 met827 12.32900433 0.05501894 0.743874294 0.54220109 0.852438047 0.803378275 0.93211668 0.65217452 15.28343923 15.74164118 15.24504054 15.49695198 14.98685104 14.76429724 0 1 0 1 1 3 15.2469564 1.002392795 0.103722663 0 0 0 0 C6H10O4 22.38778819 black 0.618573384 0.714283968 0.322684022 0.927935476 1.012096309 1.035068983 1.143211268 1.149361247 1.272520036 0.981596879 1.106905458 1.239943859 1.23692804 1.203875727 1.215464507 0.685998171 0.642649149 0.728672454 20904 1 50 14191 47.624001 159.098633 123 Alcyopterosin C C15H19NO4 818 818 96.10% w9n11 400955 l-2-[1-(4-methoxyphenyl)-2-nitroethyl]-cyclohexanone C15H19NO4 682 682 3.57% 67861-09-0 w9n11 400829 DIHYDRO-RIBENONE C20H34O2 550 550 0.14% w9n11 482637 met_376 2166 500 500 789 500 500 665 500 500 500 582 500 565 500 500 500 500 500 11.08081753 8.965784285 8.965784285 9.62388149 8.965784285 8.965784285 9.37721053 8.965784285 8.965784285 8.965784285 9.184875343 8.965784285 9.142107057 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met376 6.753246753 0.344270881 -0.955177981 -1.11852603 -0.868686286 -0.893060277 -0.900030485 -0.949746451 9.18515002 9.670795366 9.102926367 9.038814637 9.024558542 8.965784285 0 1 1 1 1 4 9.160575839 1.002682602 0.376199229 0 0 0 0 C15H19NO4 3.340723788 black 0.795779071 0.573376848 0.836058497 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.807325025 0.767868547 2254 1 11 4313 14.482 56.062046 -306 2-Aminocyanoacetamide C3H5N3O 726 951 58.10% 6719-21-7 w9n11 9766 2-Aminocyanoacetamide C3H5N3O 726 951 58.10% 6719-21-7 w9n11 9767 2-Aminocyanoacetamide C3H5N3O 726 951 58.10% 6719-21-7 mainlib 22259 met_43 26337 25112 12032 26915 25079 31596 33323 34853 59246 22552 31926 35571 43702 39942 39189 12126 14934 16673 14.6848034 14.61608931 13.55458885 14.7161228 14.6141922 14.94745431 15.02423067 15.08899522 15.85443013 14.46096776 14.96244419 15.11841391 15.41541168 15.28561895 15.25816114 13.56581611 13.86631302 14.02522609 met43 17.36796537 0.008021928 0.598108638 0.141752374 0.873310046 0.89850432 0.748262005 0.390809391 14.75925644 14.28516052 15.32255201 14.84727529 15.31973059 13.81911841 1 0 0 0 1 2 14.71876736 1.002750847 0.048467697 0 0 1 1 C3H5N3O 3.87115357 black 1.328151489 1.188212084 1.260693638 1.378547069 1.362288606 1.425549808 1.379004061 1.336341234 1.285696426 1.591619767 1.417260197 1.304226322 1.495394884 1.446301391 1.387991702 1.592424041 1.531294307 1.485320844 44428 1 70 11319 37.987999 121.064911 -240 " 10-Cyano-4,9-dioxadeca-1,6-diyne" C9H9NO2 805 966 34.20% w9n11 92369 7-Butyl-7-octen-5-yne C12H20 796 977 24.90% w9n11 96029 " 3,5,6,6-Tetramethyl-3,4-heptadienenitrile" C11H17N 790 942 19.50% w9n11 92880 met_969 569315 321814 297465 218829 181794 222546 137507 127673 116884 243379 160055 105980 194666 146054 134962 287001 253226 254975 19.11886759 18.29586756 18.1823604 17.73944442 17.47194506 17.76374404 17.06914554 16.96209393 16.83471793 17.89284516 17.28820822 16.69343251 17.5706414 17.15614234 17.04219373 18.13069624 17.95006602 17.95999627 met969 15.03030303 0.020022331 1.40607499 1.306500363 1.332277543 1.449422582 1.440844669 1.549844034 17.65837784 18.53236518 16.95531913 17.2914953 17.25632583 18.01358618 0 1 1 1 0 3 17.60981832 1.002757525 0.053590633 0 0 1 1 C9H9NO2 3.186925192 black -0.275518641 -0.306571663 -0.248175842 -0.009457587 -0.198502593 -0.095842536 -0.132587556 -0.140534079 -0.108760291 0.241214363 -0.025336779 -0.222275645 0.044141595 -0.038199885 -0.027976719 0.072208244 -0.014587973 -0.062597095 41653 1 14 6806 22.846001 131.085114 125 (Z)-3-(4-Methylphenyl)-2-propenal C10H10O 912 949 19.70% 71277-10-6 w9n11 60707 " 1,2-Dimethyl-1-phenylcyclopropane isomer" C11H14 912 949 19.70% w9n11 61177 2H-2-Methyl-1-benzopyran C10H10O 904 940 14.70% w9n11 60926 met_925 11008 11781 4930 10326 10309 11193 11875 13870 19991 9156 12569 12707 15337 14376 14303 4419 5338 7102 13.42626475 13.52417438 12.26737193 13.33399388 13.33161677 13.45030915 13.53563989 13.75968017 14.28706302 13.16050175 13.61758225 13.63333584 13.90472869 13.81137469 13.80403016 12.10950422 12.38208359 12.79400965 met925 16.34632035 0.012011032 0.211586604 -0.190646768 0.463545434 0.477431168 0.357473286 0.006566689 13.37197327 13.07260369 13.86079436 13.47047328 13.84004451 12.42853248 1 0 0 0 1 2 13.33448967 1.002811026 0.048467697 0 0 1 1 C10H10O 5.73777065 black -1.418631617 -1.255579027 -1.16387094 -1.031289174 -0.619192972 -0.723236313 -0.754749859 -0.899620229 -0.894633495 -0.445786801 -0.356792542 -0.364920423 -0.186572097 -0.902007961 -0.40273983 -0.389649829 -0.512435361 -0.592185618 16836 1 56 11578 38.856998 107.049461 116 2-Cyclohexen-1-carbonitrile C7H9N 941 977 33.20% 13048-17-4 w9n11 14658 3-Methylene-5-methyl-1-heptyne isomer C9H14 912 948 9.40% w9n11 27760 7-exo-Hydroxymethylbicyclo[4.1.0]hept-2-ene C8H12O 912 946 9.40% w9n11 29289 met_286 738390 529687 501900 324316 351612 354391 278887 260336 174731 355792 298860 160432 347148 278633 262509 405902 361593 389607 19.49402349 19.01478058 18.93704042 18.30704067 18.42362478 18.43498244 18.08932116 17.9900153 17.41477606 18.44067455 18.18911029 17.29160241 18.40519133 18.08800661 18.00200736 18.63077192 18.46400722 18.57166007 met286 14.995671 0.020290412 1.609691479 1.474932506 1.578345333 1.708114479 1.633818211 1.699500539 18.3885493 19.14861483 17.83137084 17.97379575 18.16506843 18.55547974 0 1 1 1 0 3 18.33486592 1.00292794 0.053741495 0 0 1 1 C7H9N 2.754959634 black -0.965721978 -0.582452373 -0.894595791 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.266815905 -0.937350513 -0.944790729 -0.967098111 23926 1 30 11578 38.856998 107.049461 -124 2-Cyclohexen-1-carbonitrile C7H9N 917 944 8.05% 13048-17-4 w9n11 14658 " (3S)-1,2-Epoxy-6-methoxyirid-8-en-7-ol" C11H18O3 907 997 5.68% w9n11 176637 " (2RS,5RS,6RS,8RS,10SR)-8-Methoxymethoxy-6-methoxymethoxymethyl-10-methyl-2-pivaloyloxyspiro[4.5]decane" C21H38O6 904 999 5.02% w9n11 654473 met_458 738390 529687 501900 324316 351612 354391 278887 260336 174731 355792 298860 160432 347148 278633 262509 405902 361593 389607 19.49402349 19.01478058 18.93704042 18.30704067 18.42362478 18.43498244 18.08932116 17.9900153 17.41477606 18.44067455 18.18911029 17.29160241 18.40519133 18.08800661 18.00200736 18.63077192 18.46400722 18.57166007 met458 14.995671 0.020290412 1.609691479 1.474932506 1.578345333 1.708114479 1.633818211 1.699500539 18.3885493 19.14861483 17.83137084 17.97379575 18.16506843 18.55547974 0 1 1 1 0 3 18.33486592 1.00292794 0.053741495 0 0 1 1 C7H9N 2.754959634 black 0.480873538 -1.255579027 0.50985844 0.583727513 0.657519863 -0.996562187 0.735554807 0.756005175 0.641278543 0.79252304 0.693213708 0.673057895 0.783300069 0.650290778 0.752137264 -0.937350513 0.669450307 -0.967098111 45957 1 4 1351 4.544 214.9823 -107 2-(1-thiophenylcycloprop-1-yl)-pyrrole C13H13NS 964 966 8.00% 87385-11-3 w9n11 223258 cis/trans-1-Phenylthio-2(E)-propenylcyclopropanecarbonitrile C13H13NS 962 964 7.38% w9n11 223278 trans-2-Ethoxy-2-methyl-1-phenylthiocyclopropanecarbonitrile C13H13NS 960 962 6.81% w9n11 223280 met_999 10710 10574 10441 11920 11378 10285 8597 10231 8691 11800 11755 13047 11657 10224 9229 10383 12794 14321 13.38667086 13.36823361 13.34997227 13.54109662 13.47395937 13.32825417 13.06961759 13.32065954 13.08530647 13.52649924 13.52098692 13.67143049 13.50890893 13.31967212 13.17195862 13.34193573 13.64317977 13.80584462 met999 17.14285714 0.008772316 0.232828038 -0.108220514 0.267473355 0.333180133 0.386911478 0.329442397 13.44777005 13.36829225 13.15852787 13.57297222 13.33351322 13.5969867 1 1 0 1 0 3 13.40605845 1.003111399 0.048467697 0 0 1 1 C13H13NS 47.3112456 black 1.308083578 1.357803435 1.025219136 1.642914929 1.703087811 1.720594832 1.840459181 1.864768084 1.979122717 1.617720502 1.752490657 1.916901196 1.856232712 1.921353567 1.907808808 1.361560088 1.350864695 1.512736158 47777 1 137 11185 37.537998 281.051361 -658 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 688 745 31.80% 541-01-5 replib 29913 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 688 745 31.80% 541-01-5 w9n11 782552 " Heptasiloxane, hexadecamethyl- (CAS)" C16H48O6Si7 687 744 31.80% 541-01-5 w9n11 782553 met_1073 59249 60089 52927 33569 30711 27083 26671 24602 24319 51464 23548 20122 22540 20226 20508 24813 24091 25116 15.85450318 15.87481329 15.69171626 15.03484194 14.90646787 14.72509994 14.7029843 14.58648798 14.56979629 15.65127597 14.52331691 14.29648609 14.4601999 14.30392341 14.32389918 14.59880855 14.55620666 14.6163191 met1073 15.32467532 0.017876349 0.634441469 0.559325163 0.677432409 0.626128626 0.741500683 0.604095653 14.88880325 15.80701091 14.61975619 14.82369299 14.36267416 14.59044477 0 1 1 1 1 4 14.84071581 1.003240237 0.050860795 0 0 1 1 C16H48O6Si7 7.487116415 black 0.488454525 0.592840518 0.596680447 0.660002479 0.642553519 0.600768408 0.705855815 0.668569155 0.657872256 0.950642311 0.650974943 0.622884796 0.640043744 0.624646581 0.613695552 0.626900398 0.598100169 0.587286391 44597 1 10 6580 22.087999 179.929581 -333 Arsenic trichloride AsCl3 712 766 85.30% 7784-34-1 w9n11 129002 " 3,4,5-trichlorocyclohepta-2,4,6-trien-1-one" C7H3Cl3O 623 674 7.37% w9n11 201891 " Benzene, 1,2,4-trichloro-" C6H3Cl3 613 663 5.20% 120-82-1 replib 27181 met_976 500 500 500 500 500 930 500 500 500 863 500 500 500 4659 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.861086906 8.965784285 8.965784285 8.965784285 9.753216749 8.965784285 8.965784285 8.965784285 12.18580462 8.965784285 8.965784285 8.965784285 8.965784285 met976 12.72727273 0.047577207 -0.933539701 -1.313702649 -0.907767027 -0.602700442 -0.845617998 -0.949746451 9.264218492 8.965784285 8.965784285 9.228261773 10.03912439 8.965784285 1 1 1 0 1 4 9.232947804 1.003386858 0.09275844 0 0 1 1 AsCl3 8.146033554 black 0.284483235 0.412328272 0.663897542 0.06788564 0.143469843 0.084809972 0.456780583 0.464608561 0.384159967 0.18823822 0.38054111 0.621559414 0.587628196 0.649062069 0.896843858 0.325272709 0.422020875 0.549952177 11296 0.854038 167 12667 42.510998 73.031593 -387 " (E)-{9,9'-bis[(2-propyl-4,5,7-trihydroxy-9,10-dihydro-10-oxo)anthracene]" C34H30O8 669 744 84.30% 97948-90-8 w9n11 792695 " {9,9'-bis[(2-propyl-4,5,7-trihydroxy-9,10-dihydro-10-oxo)anthracene]}" C34H30O8 666 741 84.30% 97948-90-8 w9n11 792696 " 9-[2'-(ethylhydroxy)methyl-4',5',7'-trihydroxy-9',10'-dihydro-10'-oxo)anthryl]-(2-propyl-4,5,7-trihydroxy-9,1-dihydro-10-oxo)anthracene" C34H30O9 601 663 12.80% 97888-15-8 w9n11 796167 met_184 165494 159257 164017 60459 35881 21763 28430 17591 14535 20363 16108 17217 22736 25180 18801 38788 32810 54658 17.33641939 17.28099726 17.32348583 15.8836695 15.13093248 14.40958982 14.79512648 14.10254988 13.82724345 14.3136625 13.97548976 14.07154616 14.47269084 14.61999066 14.19852178 15.24332277 15.00184797 15.73814505 met184 14.42424242 0.025239968 0.705074759 0.972186047 0.572607267 0.645513868 0.542185988 0.807618221 15.14139727 17.31363416 14.24163994 14.12023281 14.43040109 15.32777193 0 1 1 1 0 3 15.08673599 1.003623135 0.062608982 0 0 1 1 C34H30O8 1.71794586 black -0.310216904 -0.64693091 -0.572018637 -0.563402114 -0.599082883 -0.996562187 -0.687854679 -0.581888347 -0.586839275 -0.439850333 -0.542008458 -0.91438692 -0.566061358 -0.902007961 -0.642888554 -0.937350513 -0.944790729 -0.481423756 27761 1 131 12667 42.510998 73.031593 -714 Octadecanoic acid C18H36O2 625 641 67.20% 57-11-4 replib 9623 Octadecanoic acid C18H36O2 625 641 67.20% 57-11-4 w9n11 422261 Octadecanoic acid C18H36O2 613 619 67.20% 57-11-4 replib 2780 met_575 165494 159257 164017 60459 35881 21763 28430 17591 14535 20363 16108 17217 22736 25180 18801 38788 32810 54658 17.33641939 17.28099726 17.32348583 15.8836695 15.13093248 14.40958982 14.79512648 14.10254988 13.82724345 14.3136625 13.97548976 14.07154616 14.47269084 14.61999066 14.19852178 15.24332277 15.00184797 15.73814505 met575 14.42424242 0.025239968 0.705074759 0.972186047 0.572607267 0.645513868 0.542185988 0.807618221 15.14139727 17.31363416 14.24163994 14.12023281 14.43040109 15.32777193 0 1 1 1 0 3 15.08673599 1.003623135 0.062608982 0 0 1 1 C18H36O2 1.71794586 black -1.418631617 0.895479733 0.381600181 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 42120 1 108 11441 38.396999 135.080765 -284 2-Nonylphenol C15H24O 830 871 32.80% 136-83-4 w9n11 238126 NONYLPHENOL ISOMER C15H24O 830 854 32.80% 25154-52-3 w9n11 237837 NONYLPHENOL ISOMER C15H24O 813 863 32.80% 25154-52-3 w9n11 237838 met_932 1.32E+06 855928 845475 603625 573508 631268 425626 395974 363130 658840 465435 324488 540892 442318 421488 777062 729524 722141 20.3321065 19.70712992 19.68940257 19.20329303 19.12945409 19.26789309 18.69922676 18.59504618 18.4701266 19.32956862 18.82822018 18.3078056 19.04498103 18.75472443 18.68513203 19.56767019 19.47659592 19.46192103 met932 16.9004329 0.009656218 1.835834436 1.683500865 1.790003897 1.896879429 1.875076774 1.961010922 19.2002134 19.90954633 18.58813318 18.8218648 18.82827916 19.50206238 0 1 1 1 0 3 19.12997717 1.003671527 0.048467697 0 0 1 1 C15H24O 3.518003191 black 1.757208933 1.668572408 1.717194684 1.786677322 1.781036118 1.748330904 -0.929047357 1.758902725 1.692704384 -0.952450498 1.746387676 1.723200108 1.784428925 1.800805014 1.803636263 1.825126185 1.809550619 1.791320167 7546 1 92 11468 38.487999 121.064804 -134 " 2-[2-Methyl-3-(p-methoxybenzyloxy)prop-2-enyl]-4,5-syn-dimethyl[1,3]dioxolane" C17H24O4 778 938 90.50% w9n11 443393 3-Phenyl-3-methoxy-2-[(tolylsulfonyl)amino]-1-propanol C17H21NO4S 657 793 4.61% w9n11 553826 " 2-Phenyl-3,4-tridecadien-2-ol" C19H28O 653 873 3.90% w9n11 388663 met_104 52476 35413 33200 24914 14865 16473 11752 12075 10499 16016 12616 12885 20798 11284 10816 21321 19357 19405 15.67937013 15.11199145 15.01889562 14.60466905 13.85963184 14.0078157 13.52061868 13.55973557 13.3579643 13.96722626 13.62296694 13.65340492 14.34415718 13.46199095 13.40087944 14.37998748 14.24056776 14.24414081 met104 10.64935065 0.0998373 0.430451012 0.412995869 0.357726063 0.447172062 0.436448924 0.520676045 14.1573722 15.27008573 13.47943952 13.74786604 13.73567586 14.28823202 0 1 1 1 0 3 14.10425983 1.003765697 0.149346111 0 0 0 0 C17H24O4 3.145520867 black 0.439970355 0.388757599 0.410259654 0.54012426 0.349397208 0.401831567 0.368922591 0.382102847 0.322152752 0.471260532 0.400653665 0.437432574 0.607259696 0.383862296 0.350394195 0.566135338 0.51098754 0.484905258 42035 1 74 11485 38.544998 135.080688 146 " 6-Acetoxyfuro[3,2-b]pyridine" C9H7NO3 914 966 43.90% w9n11 123284 " Phenol, 4-(1,1,3,3-tetramethylbutyl)- (CAS)" C14H22O 857 959 8.23% 140-66-9 w9n11 199055 " 6-Acetoxyfuro[3,2-c]pyridine" C9H7NO3 855 951 7.59% w9n11 123282 met_928 671816 429963 417455 296047 288812 310077 211958 199870 172005 346477 247827 151223 277171 215868 207761 370646 349833 344105 19.35770663 18.71385299 18.67126116 18.17546671 18.13977116 18.24226699 17.69341889 17.60870242 17.39209098 18.40240006 17.91897385 17.20631805 18.08041679 17.71978987 17.66456534 18.49968242 18.41630686 18.39248933 met928 16.48484848 0.011375146 1.553156185 1.410969898 1.503181946 1.610341263 1.596953307 1.666548947 18.18583495 18.91427359 17.56473743 17.84256399 17.82159067 18.43615954 0 1 1 1 0 3 18.11586504 1.003862356 0.048467697 0 0 1 1 C9H7NO3 3.50449332 black 0.547146812 0.465911925 0.472081619 0.293657617 0.209717357 0.223080619 0.303947797 0.310929622 0.288947883 0.705121066 0.371138661 0.38957819 0.366150696 0.394830876 0.374052682 0.373893047 0.35180102 0.343484701 31288 1 25 7984 26.798 57.070023 -107 " Hexadecane, 2,6,10,14-tetramethyl- (CAS)" C20H42 923 983 35.50% 638-36-8 w9n11 416906 " 2,6,10 - trimethyl - tridecane (WITHOUT stereochemistry)" C16H34 913 973 25.10% w9n11 257156 Hexacosane (CAS) C26H54 884 978 7.11% 630-01-3 w9n11 620060 met_742 95966 107594 46623 110319 92779 89245 101183 113595 145814 84663 116194 110469 146423 129180 126964 34459 49005 89412 16.55023574 16.7152381 15.50875422 16.75132176 16.50151068 16.44548372 16.62660739 16.79353981 17.15376972 16.36944399 16.82617605 16.75328205 17.15978266 16.9790232 16.95405996 15.07259321 15.58064134 16.44818085 met742 16.83116883 0.009924167 1.101827893 0.681578018 1.304028672 1.385465907 1.25922822 0.910168513 16.56610539 16.25807602 16.85797231 16.64963403 17.03095527 15.7004718 1 0 0 0 1 2 16.49942189 1.004041566 0.048467697 0 0 1 1 C20H42 2.129637398 black 0.136146472 0.203226187 -1.266897303 0.496011063 0.540844457 0.556195303 0.675605617 0.718512057 0.90820748 0.4518602 0.567128012 0.743559732 0.748784016 0.770933316 0.733921576 0.158004643 -0.944790729 0.234267214 42032 1 100 11364 38.139 135.080795 -122 4-Azido-phenol C6H5N3O 902 950 23.50% w9n11 42182 " Phenol, 4-(2,2,3,3-tetramethylbutyl)- (CAS)" C14H22O 874 955 6.78% 54932-78-4 w9n11 199057 " 2-(2,4,4-Trimethylpent-2-yl)phenol" C14H22O 866 965 5.06% w9n11 199014 met_927 1.95E+06 1.13E+06 1.12E+06 864631 808866 869358 592246 551291 509443 951053 673798 442406 773583 632529 595214 1.08E+06 998398 958884 20.89504269 20.10789134 20.0950673 19.72172504 19.62554119 19.72959087 19.17583702 19.07245452 18.95856121 19.85916622 19.36195662 18.75501143 19.56119657 19.2707721 19.18304893 20.04259988 19.92925552 19.87099677 met927 16.62337662 0.010771757 1.97298404 1.808654774 1.924780156 2.042032883 2.017781376 2.084125742 19.6922857 20.36600045 19.06895092 19.32537809 19.3383392 19.94761739 0 1 1 1 0 3 19.60925721 1.004234148 0.048467697 0 0 1 1 C6H5N3O 3.541802223 black -0.183783656 -0.036041905 -0.352114742 0.186019484 0.201531692 0.247208635 0.373203116 0.437887855 0.579545332 0.241618242 0.399156577 0.43164504 0.483113649 0.483782561 0.465397295 -0.064361772 -0.001932256 0.085994095 45879 1 46 1809 6.08 211.007462 178 " 3,6,6-Trimethyl-2-thioxo-2,3,6,7-tetrahydro-1,3-benzoxazol-4(5)-one" C10H13NO2S 919 919 57.90% w9n11 211839 " 7-Hydroxy-2-methyl-2-(N-Methylanilino)deca-2,4-dienenitrile" C18H24N2O 845 899 7.70% w9n11 422175 1-Phenyl-3-cyano-2(1H)-pyridinethione C12H8N2S 838 838 5.90% 91540-44-2 w9n11 214843 met_998 112505 68548 98716 51510 59159 63083 40292 41047 33567 31231 56651 74543 42073 39052 38767 58849 75139 82975 16.77962959 16.06482695 16.59099632 15.65256492 15.85231005 15.94496365 15.2982058 15.32498916 15.03475598 14.93069114 15.7898138 16.18578526 15.36060707 15.25310882 15.24254148 15.84473028 16.1972743 16.3403891 met998 11.15151515 0.083805041 0.892889303 0.744697203 0.845589412 0.888758823 0.972112553 1.028484651 15.81661287 16.47848429 15.21931698 15.63543007 15.28541912 16.12746456 0 1 1 1 0 3 15.749223 1.004278933 0.137896733 0 0 0 0 C10H13NO2S 34.70517467 black 0.068170817 0.063422798 0.206005786 0.185785807 0.179463524 0.440953635 0.428964889 0.417470565 0.464078757 0.912592337 0.456812766 0.505546405 0.467815026 0.328245041 0.253593942 0.566248064 0.500673109 0.351006799 32216 0.967423 96 1543 5.188 63.944149 -377 " 1-carbamoyl-3,5-dimethyl-pyrazole" C6H9N3O 774 784 63.20% 934-48-5 w9n11 48591 2-Ethyl-2-(1-hydroxyethyl)cyclohexanol isomer C10H20O2 752 764 25.00% w9n11 114125 5-Decyne (CAS) C10H18 712 721 5.79% 1942-46-7 w9n11 48020 met_771 4.20E+06 3.53E+06 3.50E+06 5.17E+06 5.14E+06 5.15E+06 5.19E+06 5.15E+06 5.17E+06 5.14E+06 5.17E+06 5.11E+06 5.12E+06 5.11E+06 5.10E+06 5.09E+06 5.11E+06 5.12E+06 22.0019579 21.75123675 21.73892349 22.30173285 22.29333693 22.296141 22.30730311 22.296141 22.30173285 22.29333693 22.30173285 22.28489186 22.28771238 22.28489186 22.28206582 22.27923423 22.28489186 22.28771238 met771 18.42424242 0.005255004 2.698950221 2.209176425 2.830763441 2.880807379 2.860513689 2.729469316 22.29707026 21.83070605 22.30172565 22.29332055 22.28489002 22.28394616 1 0 1 1 1 4 22.19891768 1.004421503 0.048467697 0 0 1 1 C6H9N3O 12.32539495 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 0.110245248 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47297 1 22 5670 19.035 55.05452 -442 " 3-(E)-6,6-Bis(ethylsulfanyl)-3-methyl-5-trifluoromethylhexa-3,5-dienoic acid" C12H17F3O2S2 707 810 73.00% w9n11 501052 " Methyl-16-hydroxy-15,15-dimethylhexadecanoate" C19H38O3 637 720 10.60% w9n11 503294 " 1-Pentadecanol, TMS derivative" C18H40OSi 564 591 1.44% 61736-79-6 mainlib 221169 met_1042 44391 43854 18694 42687 38979 55103 53474 76975 87323 36507 50344 52893 70562 60290 57744 17822 21441 26560 15.43797959 15.42042082 14.19028768 15.38150915 15.25040946 15.74984325 15.70654998 16.23210234 16.41407407 15.1558855 15.61953223 15.69078918 16.10660383 15.87963111 15.81738343 14.12137163 14.38808457 14.69696753 met1042 18.92640693 0.004289743 0.79348634 0.341697155 1.096112608 1.07339743 0.93011712 0.551830554 15.46058729 15.01622936 16.11757546 15.48873564 15.93453946 14.40214124 1 0 0 0 1 2 15.39184423 1.0044662 0.048467697 0 0 1 1 C12H17F3O2S2 2.892278434 black 0.373143334 0.471273808 0.180674322 0.756609794 0.738871036 0.884978189 0.991837253 1.127699383 1.168801189 0.809624403 0.955752005 1.024974951 1.105180954 1.075283265 1.039728072 0.494319547 0.551700448 0.609471666 39835 1 17 2004 6.735 55.054379 -331 " 2-Hexene, 2,3-dimethyl-" C8H16 842 860 16.10% 7145-20-2 replib 5148 " 2-Hexene, 2,3-dimethyl-" C8H16 842 860 16.10% 7145-20-2 w9n11 18481 3-Ethyl-3-hexene C8H16 839 856 14.30% 16789-51-8 replib 5122 met_887 109381 81085 39977 77898 98938 80099 106075 99601 175408 68363 72253 114671 124178 114781 112254 38843 36324 47559 16.73900263 16.30714743 15.28688259 16.24929867 16.59423712 16.28949661 16.69472515 16.60387261 17.42035502 16.06092809 16.14076987 16.80714106 16.92205008 16.80852432 16.77640733 15.24536701 15.14863546 15.53743076 met887 16.31168831 0.012175273 1.04942906 0.64211287 1.317477668 1.329931965 1.171611071 0.802906737 16.37767746 16.11101089 16.90631759 16.33627967 16.83566058 15.31047774 1 0 1 0 1 3 16.29994929 1.004768614 0.048467697 0 0 1 1 C8H16 8.174369562 black -0.175809071 -0.159768495 -0.150344645 -0.161079892 -0.197343906 -0.250196375 -0.145097673 -0.123907255 -0.14873775 0.3420622 -0.079291529 -0.071132839 -0.152702372 -0.186657752 -0.191044403 -0.02468902 -0.119923786 -0.127229125 26020 0.997546 127 12294 41.259003 193.122772 -526 " Benzene, 1-methoxy-4-(phenylethynyl)- (CAS)" C15H12O 723 826 60.30% 7380-78-1 w9n11 205475 (+-)-trans-Propoxy-2-(hex-1-ynyl)cycloheptane C16H28O 677 736 12.70% w9n11 285021 Diethyl 6-oxo-n-heptylphosphonate C11H23O4P 660 826 6.94% w9n11 322376 met_528 535865 352795 322372 192902 166386 172742 135786 124895 108095 172621 124058 95826 129840 120920 124114 168972 169337 172966 19.03151006 18.42847059 18.29836692 17.55750858 17.34417452 17.39825937 17.05097521 16.9303562 16.72194027 17.39724846 16.92065525 16.54812953 16.98637538 16.88369336 16.92130633 17.36642467 17.36953771 17.40012895 met528 9.696969697 0.138007079 1.343459001 1.320978463 1.317185496 1.356933498 1.345788431 1.374356168 17.43331416 18.58611586 16.90109056 16.95534441 16.93045836 17.37869711 0 1 1 1 1 4 17.35034126 1.004782206 0.186300963 0 0 0 0 C15H12O 4.680742576 black -0.733999462 -1.255579027 -1.266897303 -1.031289174 -0.688100069 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.780495488 -0.721497214 -0.91438692 -0.841321509 -0.902007961 -0.914764625 -0.937350513 -0.425581466 -0.967098111 45086 1 34 3715 12.475 192.980621 -394 " 5,6-Dihydro-2,4-dimethylbenz[f]isoquinoline" C15H15N 798 798 42.20% 27403-17-4 w9n11 207356 4-nitrophthalamide C8H7N3O4 790 800 31.50% 13138-53-9 w9n11 205952 " (S*,S*)-2-Hydroxy(4-methoxy-2-trimethylsilylphenyl)methyl-1-cycloheptanone" C18H28O3Si 758 840 8.41% w9n11 517922 met_984 106191 62515 158622 82603 57662 139032 123861 124107 117751 7539 89122 82069 110023 67649 74786 77749 112547 107017 16.69630197 15.93191477 17.27523335 16.33390656 15.81533326 17.08505745 16.91836247 16.92122496 16.84537979 12.88015746 16.44349399 16.32454975 16.74744562 16.04578099 16.1904806 16.2465365 16.78016808 16.70748047 met984 12.67532468 0.048491528 1.05812913 0.788349369 1.315138616 1.185062748 0.851463341 1.152962106 16.41143242 16.63448337 16.89498907 15.21606707 16.3279024 16.57806168 0 0 1 1 0 2 16.33030072 1.00496817 0.093865744 0 0 1 1 C15H15N 15.46938846 black 0.641174917 0.786170174 0.962557301 0.812594802 0.702712569 0.805630409 0.841363945 0.784320586 0.885274223 1.708159422 1.505042083 1.276285279 1.68153112 1.441190906 1.763680095 1.177290362 1.099837652 1.538678479 2129 1 39 2259 7.59 81.033554 -1090 " 1,2,3,11a-Tetrahydro-11-[2'-chloroethylamino]-7-chloro-5H-thiazolo[4,3-c][1,4]benzodiazepin-5-thione" C13H14ClN3OS 503 625 59.10% w9n11 450586 " 1H,1H,2H,2H-Perfluorooctan-1-ol" C8H5F13O 465 497 14.20% 647-42-7 mainlib 1535 " 1H,1H,2H,2H-Perfluorooctan-1-ol" C8H5F13O 465 497 14.20% 647-42-7 w9n11 614225 met_41 29214 30582 34267 30034 15182 9895 17108 6797 8798 14937 16632 11136 5702 6715 21065 22577 21806 25515 14.83437229 14.90039514 15.06453227 14.87430901 13.89007424 13.27248399 14.06238349 12.73068241 13.10295989 13.8666028 14.02167404 13.4429435 12.47725232 12.71317168 14.3625603 14.46256618 14.41243753 14.63905802 met41 11.04761905 0.086915811 0.39035922 0.320363898 0.308536519 0.291419573 0.443620487 0.58034333 14.01228908 14.9330999 13.29867526 13.77707345 13.1843281 14.50468724 0 1 1 1 0 3 13.93957279 1.005216536 0.137896733 0 0 0 0 C13H14ClN3OS 10.67635758 black -1.418631617 0.193317659 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 24005 1 53 11521 38.666 149.095978 -709 " Benzothiazole, 2-methyl- (CAS)" C8H7NS 757 933 37.90% 120-75-2 w9n11 64432 " N-Isopropylfuro[2,3-c]pyrrole" C9H11NO 738 940 18.40% w9n11 64725 " 4,5-Dicyano-3-methylisothiazole" C6H3N3S 721 878 10.10% w9n11 64199 met_460 540953 329171 325003 226909 223260 246649 158393 144491 133492 270456 180732 116366 216419 160029 149669 292362 273610 268694 19.04514373 18.32847771 18.31009351 17.79175431 17.76836527 17.91209991 17.27314905 17.14062011 17.02639376 18.04503438 17.46349244 16.82831007 17.72346764 17.28797384 17.19141591 18.15739628 18.06176143 18.03560458 met460 15.48051948 0.016831188 1.452319372 1.314402371 1.385958877 1.490571166 1.484495326 1.569523981 17.82407316 18.56123832 17.14672097 17.4456123 17.40095246 18.08492077 0 1 1 1 0 3 17.72788896 1.005425587 0.049713917 0 0 1 1 C8H7NS 3.855996948 black 0.951223098 0.968573594 0.978782881 0.942526934 0.888318202 0.635067862 0.665902176 0.67151967 0.644418363 0.908280027 0.653454173 0.728131657 0.751778094 0.718644142 0.687831633 1.00515803 0.997243984 0.87239731 37419 1 23 7507 25.198 97.101097 -898 " 2,4-dimethyl-3,6-dihydro-2H-pyran" C7H12O 713 818 30.70% 71189-05-4 w9n11 18192 " 3-Heptene, 2,2,4,6,6-pentamethyl-" C12H24 706 719 23.50% 123-48-8 mainlib 26136 " 3-Heptene, 2,2,4,6,6-pentamethyl-" C12H24 706 719 23.50% 123-48-8 w9n11 105717 met_850 91293 94039 62898 81595 90210 83385 84790 94165 104303 55952 83862 87684 75146 87809 99047 60756 61085 76987 16.47821662 16.52097158 15.94072652 16.31619313 16.46099975 16.34750026 16.37160651 16.52290331 16.67042113 15.77190208 16.35572962 16.42002599 16.19740869 16.4220812 16.59582566 15.89073927 15.89853054 16.23232723 met850 16.83116883 0.009924167 1.048568093 0.697503597 1.210002353 1.207680195 1.126895682 0.995351406 16.37489771 16.31330491 16.52164365 16.18255256 16.40510518 16.00719901 1 0 1 0 1 3 16.28596106 1.00546094 0.048467697 0 0 1 1 C7H12O 3.85352397 black -1.418631617 -1.255579027 -1.266897303 0.6869709 1.253728922 1.373559762 -0.929047357 -0.899620229 -0.894633495 -0.50929242 -0.328601026 -0.473432211 -0.912222436 -0.902007961 -0.914764625 0.853775291 0.895187118 0.86915631 22259 1 59 11407 38.283001 135.080734 -117 [(E)-1-butyl-2-hex-2-enylidene]cyanamide C11H18N2 866 967 54.00% w9n11 126689 1-methoxy-1-aryl-2-propanones C10H12O2 850 876 31.10% w9n11 94485 (E)-1-(4-Methoxybenzyloxy)-3-methylpent-2-en-4-yne C14H16O2 784 876 4.90% w9n11 226441 met_427 710369 440543 432365 323576 303328 330379 223943 199856 178865 351745 249225 154854 290681 232711 212598 414093 380980 376311 19.4382091 18.74892332 18.72189022 18.30374508 18.21051915 18.33376246 17.77277205 17.60860136 17.44851159 18.42417039 17.92708927 17.24054912 18.14907725 17.82817988 17.6977685 18.65959529 18.53935574 18.52156594 met427 15.82683983 0.01471419 1.580134927 1.426202242 1.515920336 1.630297188 1.60306165 1.704506919 18.28267556 18.96967421 17.60996166 17.86393626 17.89167521 18.57350565 0 1 1 1 0 3 18.1817506 1.005550894 0.048467697 0 0 1 1 C11H18N2 3.528478188 black 0.0049135 -0.39526665 -1.266897303 -1.031289174 0.049783611 -0.056780571 -0.073022304 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.195933492 0.140034494 36288 1 9 1293 4.349 88.051956 -197 " 2-Oxo-1,3-dioxolane" C3H4O3 880 934 38.30% w9n11 5763 " 1,4-Dioxane" C4H8O2 876 876 32.40% 123-91-1 replib 101 " 1,4-Dioxane" C4H8O2 876 876 32.40% 123-91-1 w9n11 6005 met_830 190260 137664 142262 104038 107683 150402 74602 87434 97379 251661 91977 97502 107027 83033 76539 116443 117943 102696 17.53761276 17.07079181 17.11819083 16.66675105 16.71643098 17.19846423 16.18692669 16.41590678 16.57132306 17.94112213 16.48898552 16.57314419 16.70761527 16.3413972 16.22390743 16.82926439 16.84773027 16.64802046 met830 13.64502165 0.033862846 1.183646478 0.953045797 1.173357943 1.21267138 1.359794166 1.207665155 16.86054875 17.24219846 16.39138551 17.00108395 16.42430663 16.77500504 0 1 0 1 1 3 16.76679592 1.005591577 0.073414651 0 0 1 1 C3H4O3 20.24648333 black 0.276839121 0.343318205 0.369639147 -0.725788942 1.074534749 0.027398673 0.295377783 0.210918091 0.286541435 0.202741024 0.375495241 0.112172523 -0.912222436 0.552785736 0.747987928 0.378241485 0.189759529 0.06144501 42561 1 53 11522 38.668999 107.049408 -948 " N-Isopropylfuro[2,3-c]pyrrole" C9H11NO 642 965 56.90% w9n11 64725 " 3-(4'-hydroxyphenyl)-2,2,4-trimethylpentane" C14H22O 604 907 13.60% 110327-24-7 w9n11 199268 2-(1-Methyl-2-pyrrolyl)imidazoline C8H11N3 591 876 8.80% w9n11 64481 met_942 662594 406644 383885 291048 279848 305086 203333 178367 165577 333955 239348 149146 275257 208720 185921 366838 337364 331530 19.33776561 18.6334068 18.55031466 18.15089758 18.09428391 18.21885645 17.63348485 17.4444892 17.33714276 18.34929419 17.86875023 17.18636576 18.07041973 17.67120932 17.50433021 18.48478357 18.36394651 18.3387799 met942 15.65367965 0.015738588 1.544463551 1.390785265 1.47714276 1.589532365 1.585341812 1.655427989 18.15467931 18.84049569 17.4717056 17.80147006 17.74865309 18.39583666 0 1 1 1 0 3 18.05163222 1.005708464 0.048467697 0 0 1 1 C9H11NO 2.768352188 black -0.368840872 -0.23708175 -0.308307682 -0.002241651 -0.089835175 -0.085939737 0.012290743 0.053685994 0.098192292 -0.084937881 0.043060951 0.070262052 0.132964038 0.132839395 0.107266889 -0.131840595 -0.096452456 -0.095536497 42986 0.941914 99 11522 38.668999 107.049408 138 3-(o-Azidophenyl)propanol C9H11N3O 935 966 49.70% w9n11 123332 4-Azido-2-methylbenzoic Acid C8H7N3O2 898 927 12.10% w9n11 123145 " 5.6.7.8-Tetrahydro-4H-thieno[3,2-b]indole" C10H11NS 897 925 11.60% 88537-34-2 w9n11 123706 met_945 662594 406644 383885 291048 279848 305086 203333 178367 165577 333955 239348 149146 275257 208720 185921 366838 337364 331530 19.33776561 18.6334068 18.55031466 18.15089758 18.09428391 18.21885645 17.63348485 17.4444892 17.33714276 18.34929419 17.86875023 17.18636576 18.07041973 17.67120932 17.50433021 18.48478357 18.36394651 18.3387799 met945 15.65367965 0.015738588 1.544463551 1.390785265 1.47714276 1.589532365 1.585341812 1.655427989 18.15467931 18.84049569 17.4717056 17.80147006 17.74865309 18.39583666 0 1 1 1 0 3 18.05163222 1.005708464 0.048467697 0 0 1 1 C9H11N3O 2.768352188 black 0.685042127 0.822618276 0.804214943 0.128792261 0.23078024 0.351199393 1.098561705 1.111736081 1.16102758 0.72638263 0.894886528 0.859924644 1.265109324 1.132749135 1.129469431 0.778147059 0.747717082 0.943214613 10779 0.907865 58 11637 39.055 121.065025 -1774 4-Methoxy-10-phenanthrol C15H12O2 439 737 19.20% w9n11 250924 5-Methoxy-2-(2-pyridyl)indole C14H12N2O 431 722 14.30% w9n11 250337 2-[(p-Methoxyphenyl)ethynyl]-phenol C15H12O2 422 705 10.40% w9n11 250936 met_174 24405 46481 46180 28677 500 500 500 500 500 500 500 11679 16646 500 500 500 500 500 14.57488913 15.50435349 15.49498055 14.80760649 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.51162913 14.02288792 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met174 8 0.238103306 -0.473653978 0.390034264 -0.907767027 -0.433425646 -0.48335684 -0.949746451 10.91305835 15.19140772 8.965784285 10.4810659 10.6514855 8.965784285 0 1 1 1 1 4 10.85110554 1.005709355 0.268020751 0 0 0 0 C15H12O2 3.099859813 black -0.595563941 -1.255579027 -0.748914803 -1.031289174 -1.021077498 -0.996562187 -0.724167438 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 36631 1 80 11402 38.265999 107.049454 109 1-(4-Methoxyphenyl)-3-methylazetidin-2-one C11H13NO2 861 937 87.70% 127756-65-4 w9n11 157445 " Phenol, nonyl- (CAS)" C15H24O 777 823 8.23% 25154-52-3 w9n11 237833 NONYLPHENOL ISOMER C15H24O 758 776 8.23% 25154-52-3 w9n11 237837 met_844 978179 587688 560776 444396 405166 442430 292807 269797 251665 452170 328985 217155 385557 313041 286963 560779 509883 501496 19.89973897 19.16469091 19.09706508 18.76148631 18.62815359 18.75508969 18.15959052 18.04151478 17.94114506 18.78650575 18.32766228 17.72836565 18.55658464 18.2559921 18.13050521 19.0970728 18.95980671 18.93587867 met844 16.76190476 0.010199284 1.700591347 1.540520567 1.638417094 1.750604068 1.721458077 1.821672144 18.71490986 19.38716499 18.04741679 18.28084456 18.31436065 18.99758606 0 1 1 1 0 3 18.60547461 1.005881884 0.048467697 0 0 1 1 C11H13NO2 2.797508409 black 0.363462847 0.733100519 0.407662606 1.684833688 1.705114443 1.82447567 2.416383255 2.349042687 2.352990904 2.069025019 2.465361987 2.788872875 2.138704487 2.322851139 2.431720902 2.471642217 2.502813969 2.450908092 27919 0.84144 152 12534 42.063999 73.031281 -1210 " 3-Methylcanthin-5,6-dione" C15H10N2O2 586 686 39.10% w9n11 323967 " 4-(4-Tolyl)-7-methyl-1,2,3,4-tetrahydronaphth-1-one" C18H18O 579 720 29.90% w9n11 325559 " 6,7-(14-Methoxybenzo)-2,3-benzobicyclo[3.2.1]octa-2,6-dien-4-one" C17H14O2 557 637 11.80% 106161-49-3 w9n11 325155 met_582 103978 84516 72472 35833 34521 30475 22221 21606 18432 28245 20311 20301 24572 19636 20803 34392 33718 38651 16.66591879 16.36693687 16.14513609 15.12900121 15.07518664 14.8953386 14.43963612 14.39914438 14.169925 14.78570788 14.30997365 14.30926317 14.58472767 14.26121345 14.34450397 15.06978539 15.04123134 15.23821812 met582 17.45454545 0.007750177 0.674675829 0.719967048 0.598068202 0.635743405 0.640826298 0.74933696 15.03317548 16.39266391 14.33623517 14.4683149 14.39681503 15.11641162 0 1 1 1 0 3 14.94208813 1.006096026 0.048467697 0 0 1 1 C15H10N2O2 1.736194436 black 0.248292583 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.029115393 -0.066714279 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 23937 1 108 12450 41.781998 73.031693 -105 " 9-(N-Benzyl)amino-3,4-dimethyl-7-thia-8-azabicyclo[4.3.0]non-3,8-diene 7,7,dioxide" C16H20N2O2S 780 905 95.20% w9n11 475761 " 4-Ethyl-2,2'-bis(trifluoromethyl)biphenyl" C16H12F6 606 728 1.94% w9n11 512145 " 3,5-Diphenyl-4-cyclohexyl-4H-[1,2,4]-triazole" C20H21N3 603 819 1.71% w9n11 474175 met_459 188748 159062 137663 67784 56426 29507 24201 24783 23514 46420 23694 25914 29649 25401 24556 63786 65647 51517 17.52610183 17.27922969 17.07078133 16.04865715 15.78407246 14.84876963 14.56277904 14.59706322 14.52123236 15.5024589 14.53223415 14.6614441 14.85569583 14.63259767 14.58378795 15.96095219 16.00244146 15.65276096 met459 15.46320346 0.016944361 0.821970999 0.966193191 0.660613403 0.719417956 0.763288619 0.958266441 15.56049975 17.29203762 14.56035821 14.89871239 14.69069382 15.87205154 0 1 1 1 0 3 15.46277071 1.00632028 0.049841391 0 0 1 1 C16H20N2O2S 1.747922467 black 0.385257047 0.34315878 0.378431497 0.444555239 0.426642686 0.465391282 0.471869178 0.416737163 -0.422324812 0.465216106 0.427491252 0.341759777 0.474438136 0.420371838 0.440763959 -0.937350513 0.369532252 0.02589589 46933 0.908795 83 12240 41.077999 107.049675 -566 1-Cyclohexyl-2-ethyl-1-penten-3-one C13H22O 689 830 60.40% w9n11 167149 " 1,6-Methanofluorene" C14H12 638 759 12.20% 19540-84-2 w9n11 132721 " 1-(2,4-Dihydroxy-3-propylphenyl)ethanone" C11H14O3 623 744 7.37% w9n11 165498 met_1024 388120 282749 251861 143950 135471 114046 84047 91681 82746 110919 73187 68572 97484 75676 102316 129851 135030 137658 18.56614325 18.1091624 17.94226822 17.13520826 17.04762452 16.79925632 16.3589087 16.48433516 16.33640195 16.75914699 16.15929979 16.06533198 16.57287783 16.20754821 16.64267224 16.9864976 17.04292044 17.07072893 met1024 13.16017316 0.040561736 1.221171612 1.216670044 1.174364374 1.227042076 1.168272215 1.2789365 16.9940297 18.20585795 16.39321527 16.32792625 16.4743661 17.03338232 0 1 1 1 0 3 16.88694958 1.006340999 0.083117054 0 0 1 1 C13H22O 2.606009971 black 1.239150158 1.190611139 1.220248834 1.245321029 1.242163744 1.176030063 1.177736882 1.198072925 1.147283316 1.266008998 1.105821768 1.132985879 1.236911316 1.169064286 1.275150625 1.289944721 1.284403959 1.262460819 26859 1 48 3053 10.254 133.013565 -228 " Oxime-, methoxy-phenyl-_" C8H9NO2 795 816 37.20% mainlib 117767 " Oxime-, methoxy-phenyl-_" C8H9NO2 795 816 37.20% w9n11 68229 " 4-Ethylbenzoic acid, cyclopentyl ester" C14H18O2 720 750 4.84% mainlib 117763 met_550 364255 249174 646490 418407 298165 491807 659142 615016 679150 53872 619395 494054 583539 519786 472272 68779 268235 325240 18.47458925 17.92679401 19.30226853 18.67454746 18.18575139 18.90773274 19.33022978 19.23026442 19.37337072 15.71724801 19.24050021 18.91430921 19.15446955 18.98755825 18.84925848 16.06968052 18.03313797 18.31114517 met550 13.78354978 0.032149737 1.665330361 1.317564661 1.992427669 1.944992552 1.628825175 1.398908589 18.58934387 18.56788393 19.31128831 17.95735248 18.99709543 17.47132122 1 0 1 0 1 3 18.46098827 1.006952802 0.071708468 0 0 1 1 C8H9NO2 12.97187098 black 0.876155675 0.838327751 0.841392466 -1.031289174 -1.021077498 0.100433104 0.415631489 0.380332225 0.328085192 0.474656798 0.286743145 0.145582474 0.208935084 0.190495904 0.240088243 0.395695988 0.267361429 0.332287959 40165 1 66 3053 10.254 133.013565 -256 3-Cyanobenzaldehyde dimethyl acetl C10H11NO2 844 849 28.70% w9n11 123593 " Methyl 3-(p-methoxyphenyl)-3-hydroxy-2,3-dimethylpropanoate" C13H18O4 828 860 16.50% w9n11 289113 1-(4-Methoxyphenyl)-1-methoxypropane C11H16O2 827 832 15.90% 88932-42-7 w9n11 131207 met_900 364255 249174 646490 418407 298165 491807 659142 615016 679150 53872 619395 494054 583539 519786 472272 68779 268235 325240 18.47458925 17.92679401 19.30226853 18.67454746 18.18575139 18.90773274 19.33022978 19.23026442 19.37337072 15.71724801 19.24050021 18.91430921 19.15446955 18.98755825 18.84925848 16.06968052 18.03313797 18.31114517 met900 13.78354978 0.032149737 1.665330361 1.317564661 1.992427669 1.944992552 1.628825175 1.398908589 18.58934387 18.56788393 19.31128831 17.95735248 18.99709543 17.47132122 1 0 1 0 1 3 18.46098827 1.006952802 0.071708468 0 0 1 1 C10H11NO2 12.97187098 black 0.443870947 0.262094332 0.208745952 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.218673324 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.417124069 37429 1 28 8128 27.282001 97.101051 -658 " Sulfurous acid, cyclohexylmethyl isobutyl ester" C11H22O3S 683 778 23.80% mainlib 69842 " Sulfurous acid, cyclohexylmethyl isobutyl ester" C11H22O3S 683 778 23.80% w9n11 276425 " Sulfurous acid, cyclohexylmethyl hexyl ester" C13H26O3S 642 738 5.43% mainlib 69844 met_851 76682 74963 45744 68261 68520 67635 66260 75133 88140 46555 69256 69520 68094 70489 78397 41920 41027 59636 16.22660035 16.19389107 15.4812949 16.05877393 16.06423753 16.04548239 16.01585058 16.19715909 16.42750928 15.5066485 16.07965144 16.08514046 16.05524006 16.10511052 16.25851083 15.3553511 15.32428604 15.86389587 met851 16.27705628 0.012341675 0.959698283 0.602683481 1.123483516 1.13200079 1.043949436 0.85918186 16.05616462 15.96726211 16.21350632 15.89048014 16.13962047 15.514511 1 0 1 0 1 3 15.94507601 1.006966954 0.048467697 0 0 1 1 C11H22O3S 3.559161625 black 0.09695768 0.210299505 0.298270472 0.097918893 0.061757319 0.089396928 0.130103698 0.175709176 0.093295631 0.097491049 0.085755842 0.175902795 0.473704506 0.232404373 0.324401546 0.142674651 0.176878809 0.265396836 46288 1 92 12281 41.214996 179.107071 -1502 " 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole" C19H25N3 514 865 36.70% w9n11 452031 Methyl 4-methylthio-2-phenyl-6-(1-pyrrolidinyl)benzoate C19H21NO2S 510 729 31.00% w9n11 534966 " 4-Hydroxybenzyl alcohol, 2TBDMS derivative" C19H36O2Si2 482 563 8.95% mainlib 196813 met_1007 524442 376670 336682 196615 187302 170512 133872 126612 108762 176288 124766 98693 130973 119288 126367 171850 174474 173240 19.0004237 18.52294161 18.36102707 17.58501387 17.51500678 17.37951375 17.03049472 16.95005462 16.73081506 17.42757475 16.92886531 16.59066014 16.99890991 16.86408939 16.94726024 17.39079033 17.41265254 17.40241255 met1007 10.83982684 0.093454727 1.360227633 1.332321775 1.317891596 1.358712935 1.353515202 1.380787349 17.49317813 18.62813079 16.90378813 16.98236673 16.93675318 17.40195181 0 1 1 1 1 4 17.37059813 1.007056752 0.142884237 0 0 0 0 C19H25N3 4.345677263 black 1.35937719 1.301312307 1.336275829 1.370670384 1.373049627 1.336962888 1.369115621 1.328009736 1.256549431 1.456283718 1.319781486 1.284480402 1.357272649 1.356828515 1.362037641 1.402213946 1.386445673 1.353702427 47736 1 63 10037 33.687 221.084518 -464 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 686 771 67.80% 541-01-5 mainlib 43444 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 685 771 67.80% 541-01-5 w9n11 782554 " Heptasiloxane, hexadecamethyl- (CAS)" C16H48O6Si7 684 770 67.80% 541-01-5 w9n11 782555 met_1068 24817 20628 20055 14699 12787 12735 11527 10524 10671 23631 9997 10194 9558 9002 8503 10565 10857 10576 14.59904111 14.33231633 14.29167435 13.84343039 13.64239021 13.63651134 13.49272947 13.36139553 13.38140776 14.52839306 13.28727951 13.31543264 13.22249305 13.13602985 13.05375622 13.36700515 13.40633789 13.36850646 met1068 17.67965368 0.007084666 0.30513285 0.17660723 0.338796018 0.277461552 0.426097943 0.269872499 13.70744398 14.40767726 13.41184425 13.7103684 13.13742637 13.3806165 0 1 0 1 1 3 13.60958656 1.00719033 0.048467697 0 0 1 1 C16H48O6Si7 6.562903138 black 0.140889997 0.18016581 0.208765884 0.327986452 0.288560788 0.298851309 0.360975132 0.326765517 0.328647404 0.631002336 0.307323614 0.339967879 0.290370437 0.290640672 0.251373547 0.284837323 0.280749898 0.244030277 41605 1 11 6712 22.531 131.08522 160 (Z)-3-(4-Methylphenyl)-2-propenal C10H10O 934 976 21.30% 71277-10-6 w9n11 60707 2H-2-Methyl-1-benzopyran C10H10O 928 970 16.70% w9n11 60926 " 1,2-Dimethyl-1-phenylcyclopropane isomer" C11H14 921 964 12.80% w9n11 61177 met_924 10420 10998 4511 11026 10034 10893 12120 13422 20079 8533 12078 12489 15454 14054 13940 4089 4976 6857 13.34706766 13.42495357 12.13923157 13.42862189 13.29260922 13.41111372 13.56510208 13.71231204 14.2933998 13.05883733 13.56009396 13.60837034 13.91569268 13.77869318 13.76694294 11.99753235 12.28077077 12.74336181 met924 15.87878788 0.014419562 0.21311193 -0.2186383 0.462523899 0.471821634 0.34009907 -0.017762466 13.37744827 12.9704176 13.85693797 13.40910054 13.82044294 12.34055497 1 0 0 0 1 2 13.27949081 1.007376598 0.048467697 0 0 1 1 C10H10O 5.817993875 black 0.560898047 0.760138868 0.734099066 0.961864629 1.043144069 0.957175377 1.156733458 1.123388462 1.037565812 1.048686353 1.106615666 1.233389592 1.119767619 1.222500804 1.195499566 1.17443559 1.099926706 1.128825073 40441 1 31 4273 14.348 105.069817 -217 unidentified C3-benzene C9H12 879 879 20.50% w9n11 25991 unidentified C3-benzene C9H12 866 872 13.30% w9n11 25989 " Benzene, 1,3,5-trimethyl- (CAS)" C9H12 861 902 10.70% 108-67-8 w9n11 25885 met_902 149156 110340 117643 103458 133802 155309 134781 129472 136993 62217 106426 133183 74414 146736 147325 135981 134774 103127 17.18646249 16.75159636 16.84405595 16.65868568 17.02974016 17.24478191 17.04025761 16.9822806 17.06374265 15.92502121 16.69949112 17.02305042 16.18328645 17.16286334 17.16864274 17.05304556 17.04018268 16.65406257 met902 14.85714286 0.021397402 1.216425704 0.86685741 1.352560164 1.331436459 1.231249813 1.246638205 16.97773592 16.9273716 17.02876029 16.54918758 16.83826418 16.9157636 1 0 1 1 1 4 16.85186945 1.007468991 0.05535748 0 0 1 1 C9H12 7.322959088 black 1.213804172 1.141820884 1.597068928 1.674295622 1.560885173 1.760810287 2.024460411 1.964193564 1.988629031 0.969421917 1.962477573 1.954576034 1.966255037 1.964119426 1.904603194 1.035351117 1.557692363 1.603682287 46057 1 14 9878 33.153 246.029587 -744 DENDOCARBIN E C15H20O4 739 792 38.60% w9n11 364070 " 2-chloro-4,6-di(3'-furanyl)pyrimidine" C12H7ClN2O2 725 804 24.20% 131022-81-6 w9n11 310976 " 6H-benzo[d]naphtho[1,2-b]pyran-6-one (CAS)" C17H10O2 704 780 10.30% 55377-35-0 w9n11 313413 met_1003 1091 998 1210 1205 953 1040 1033 848 881 2477 500 902 838 937 871 1494 867 1103 10.09143539 9.962896005 10.24079133 10.23481743 9.896332404 10.02236781 10.01262454 9.727920455 9.782998209 11.27437815 8.965784285 9.816983623 9.710806434 9.871905238 9.766528909 10.54496443 9.759888183 10.10721708 met1003 11.77489177 0.067183277 -0.713883362 -1.003148582 -0.661984506 -0.676983646 -0.619456842 -0.625852131 10.05117255 10.09837424 9.841181067 10.01904869 9.783080193 10.13735656 0 1 1 1 0 3 9.975808151 1.007554716 0.120088408 0 0 0 0 C15H20O4 7.421035412 black -1.107004209 -0.988814943 -0.913626593 -0.677641987 -0.760486492 -0.703521608 -0.630734164 -0.686982468 -0.668236885 -0.29528591 -0.89416719 -0.668917427 -0.701740964 -0.642866407 -0.686343567 -0.498823379 -0.725627382 -0.653105631 21918 1 27 12203 40.953999 179.107117 -849 " 3-(Carbamoyl)-4,5-trimethylene-4,5-dihydroimidazo[1,5-a]benzo[f][1,4]diazepin-6-one" C15H14N4O2 432 536 33.30% w9n11 414694 " 3-[O,O-Diethylphosphoryl]-5-ethoxy-2-methyl-2,5-dihydrofuran" C11H21O5P 431 564 32.00% w9n11 362564 " 6-Ethoxy-7-methoxy-2,2,5-trimethyl-4-chromanone" C15H20O4 368 666 5.35% w9n11 363927 met_413 983061 729424 626754 409797 373421 344445 274199 259119 227332 356819 268757 173468 264480 247926 260051 339357 359762 376348 19.90692141 19.47639814 19.25753977 18.6445499 18.51044354 18.39391411 18.06486378 17.98325528 17.79444125 18.44483291 18.03594281 17.40431002 18.0127991 17.91955005 17.98843506 18.37244425 18.45668328 18.52170778 met413 12.96969697 0.043519693 1.645350739 1.583802183 1.610453621 1.653812465 1.630852139 1.670334447 18.51630251 19.54695311 17.94752011 17.96169525 17.97359474 18.45027844 0 1 1 1 1 4 18.37600833 1.007634639 0.086879093 0 0 1 1 C15H14N4O2 4.373373086 black 0.576588258 0.510307654 0.549851656 0.523738312 0.492894631 0.638228486 0.648039382 0.592034892 -0.894633495 0.578814348 0.485887981 0.459473001 0.63863084 0.605930241 0.556591499 0.650658846 0.612847274 0.551770798 45225 1 47 1196 4.024 214.982681 196 " 1-Hydroxy-3-(ethoxycarbonyl)-2,2,5,5-tetramethylpyrrolidine Hydrochloride" C11H22ClNO3 932 991 40.50% w9n11 326015 Methyl 2-exo-Amino-6-endo-(methylthio)bicyclo[2.2.1]-heptane-2-endo-carboxylate C10H17NO2S 924 925 30.20% 127572-42-3 w9n11 222477 " 3,4,4-Trimethyl-4H-thieno[3,2-c][1]benzopyran" C14H14OS 846 846 3.56% w9n11 266809 met_988 457277 486821 699073 678433 488797 591857 557302 489649 488273 136463 520446 599431 465334 332014 365001 1.25E+06 1.13E+06 903077 18.80270883 18.89303188 19.41508359 19.37184682 18.89887591 19.17488912 19.08809981 18.90138841 18.89732848 17.05815031 18.98938896 19.19323417 18.82790708 18.34088455 18.47754089 20.25349666 20.10789134 19.78448948 met988 15.41125541 0.017288269 1.821369787 1.444431166 1.894882323 1.817246499 1.759599297 2.112148729 19.14853728 19.03694143 18.96227223 18.41359115 18.54877751 20.04862583 1 1 1 1 0 4 19.00204163 1.007709469 0.049974622 0 0 1 1 C11H22ClNO3 53.42511953 black 0.626771846 0.834441885 0.81823403 1.327347642 1.482769886 1.539941248 0.910581504 0.541097745 0.45897529 0.896815004 0.487248147 0.284564312 0.787880303 0.756621339 0.501146387 0.257372991 0.416869471 0.495997244 40463 1 12 6267 21.038 119.085388 101 " Benzene, 1,2,4,5-tetramethyl- (CAS)" C10H14 953 969 25.20% 95-93-2 w9n11 41838 4-Ethyl-2-methylpyrrole-3-carbonitrile C8H10N2 946 962 19.30% w9n11 41249 " Ethanone, 1-(4-methylphenyl)- (CAS)" C9H10O 940 955 15.20% 122-00-9 w9n11 41356 met_905 20655 22544 9517 21022 21143 22636 24326 26863 48324 17051 22633 25679 31003 25389 28078 8751 9839 12380 14.33420344 14.4604559 13.21629116 14.35961231 14.36789248 14.46633142 14.57021149 14.71333281 15.56045226 14.05756873 14.46614021 14.6483014 14.9201202 14.63191595 14.77715256 13.09523217 13.26429598 13.59572369 met905 16.38095238 0.011848925 0.497521181 0.064275117 0.768099218 0.74380641 0.618799094 0.252483503 14.3979454 14.00365016 14.94799885 14.39067011 14.77639624 13.31841728 1 0 1 0 1 3 14.28742653 1.007735394 0.048467697 0 0 1 1 C10H14 5.660489971 black -1.418631617 -1.255579027 0.312297617 0.595695173 0.682348412 0.704701799 0.812622626 0.808769842 0.908944745 0.601687912 0.738567213 0.859702364 0.761893083 0.896779765 0.879320796 0.677437036 0.664179259 0.550004254 13416 1 46 10226 34.320999 67.052422 -1774 " 3-Cyclopentylpropionic acid, decyl ester" C18H34O2 467 492 11.70% mainlib 130684 " 3-Cyclopentylpropionic acid, decyl ester" C18H34O2 467 492 11.70% w9n11 416483 " Hydrazinecarboxamide, 2-(2-methylcyclohexylidene)-" C8H15N3O 449 482 6.05% 4549-20-6 mainlib 157602 met_217 7701 5183 500 3198 500 500 500 500 500 500 500 500 500 2373 500 500 500 3197 12.91083008 12.33957168 8.965784285 11.64295422 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.21249639 8.965784285 8.965784285 8.965784285 11.64250303 met217 2.666666667 0.849368556 -0.767623282 -0.648780536 -0.907767027 -0.695485924 -0.920334869 -0.704303599 9.858174264 11.40539535 8.965784285 8.965784285 9.714688318 9.858023866 0 1 1 1 1 4 9.78193522 1.007793861 0.857277016 0 0 0 0 C18H34O2 1.953685031 black 0.674372717 -0.106786961 0.041573053 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.860810411 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 32381 1 32 4924 16.532 91.054314 125 Benzeneethanol (CAS) C8H10O 914 980 28.10% 60-12-8 w9n11 27367 " Tricyclo[4.1.0.0(2,7)]hept-3-ene (CAS)" C7H8 911 985 24.80% 35618-58-7 w9n11 7248 " heptane-1,2,4,6-tetraene" C7H8 909 983 22.90% 69961-24-6 w9n11 7257 met_784 190838 179352 170879 209012 189917 195178 246563 184609 192739 83433 169770 174104 159398 171935 234848 189758 211430 206797 17.54198895 17.45243431 17.38261558 17.67322625 17.53500953 17.57443092 17.9115968 17.49411336 17.556289 16.3483305 17.37322202 17.40958982 17.282274 17.39150373 17.84136778 17.53380118 17.68982057 17.65785573 met784 16.48484848 0.011375146 1.388308922 1.011905807 1.528412305 1.520694359 1.371011455 1.442946392 17.59422223 17.45901295 17.65399972 17.04371411 17.50504851 17.62715916 1 0 1 1 0 3 17.45778689 1.007815157 0.048467697 0 0 1 1 C8H10O 5.507761553 black -1.331430154 -0.717813011 -1.266897303 -0.286867809 -0.265716577 -0.444476924 0.306439554 0.401336652 0.256922214 -0.15471899 0.59476799 0.991039867 0.123891394 0.431499227 0.65325181 0.591561103 0.614658788 0.610262815 37689 1 22 5549 18.629 57.07008 -1120 2-Propen-1-amine C3H7N 740 996 5.30% 107-11-9 w9n11 613 2-Propen-1-amine (CAS) C3H7N 740 996 5.30% 107-11-9 w9n11 615 2-Propen-1-amine C3H7N 740 996 5.30% 107-11-9 replib 5365 met_856 243160 239304 84353 185620 214987 232662 219926 269161 358842 144808 211564 258783 257379 257805 264297 90981 92774 134016 17.8915464 17.86848499 16.36415176 17.50199264 17.7138899 17.82787607 17.74665865 18.03810986 18.45298923 17.14378178 17.69073463 17.98138332 17.97353482 17.97592072 18.01180052 16.47327767 16.50143292 17.03204573 met856 16.03463203 0.013569286 1.412531457 0.987203024 1.646142874 1.657710422 1.530879604 1.17806885 17.68125287 17.37472771 18.07925258 17.60529991 17.98708535 16.66891877 1 0 1 0 1 3 17.54305687 1.007877533 0.048467697 0 0 1 1 C3H7N 3.063507435 black 1.518944823 1.564781725 1.25158116 1.830216085 1.945873061 1.966890501 2.067531767 2.059023558 2.166557918 1.851790335 1.956268692 2.169275557 2.095584637 2.142517889 2.131573096 1.610074364 1.575464699 1.673997438 28365 1 104 12354 41.460003 193.122833 -779 [2'-(Thiocyano)phenyl]acetic acid C9H7NO2S 699 919 30.80% w9n11 162018 " 2,14-dithia[3.3](2,7)fluorenophane" C30H24S2 697 788 28.40% 95909-51-6 w9n11 733280 " 2,3-DIHYDRO-2-METHOXY-1,3-DIMETHYL-5-NITRO-1H-INDOL-3-YL HYDROPEROXIDE" C12H16N2O5 674 799 10.40% 72117-93-2 w9n11 374300 met_599 753288 530712 460005 281597 267791 262711 189383 176138 155455 269313 174928 135498 194975 167591 176817 267178 270583 274379 19.52284202 19.01756964 18.81129002 18.10327244 18.03074795 18.00311708 17.53094731 17.42634666 17.24613749 18.03892435 17.41640171 17.04791203 17.57292963 17.35458515 17.43189746 18.02744169 18.04571168 18.06581054 met599 13.2987013 0.038530299 1.514163792 1.466226588 1.457311737 1.505611357 1.500661065 1.558788058 18.04571249 19.11723389 17.40114382 17.50107936 17.45313741 18.0463213 0 1 1 1 0 3 17.90378316 1.007927337 0.079765307 0 0 1 1 C9H7NO2S 4.658051593 black 0.867735185 0.46993368 0.483239849 -1.031289174 -1.021077498 -0.542568363 -0.929047357 0.522954046 0.186910592 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.181599991 -0.944790729 -0.967098111 45398 1 27 12354 41.460003 193.122833 -814 " rel-(1R,1'R,3S/R)-1-(1'-Hydroxyethyl)-4,6-dimethoxy-3-methyl-1,3-dihydroisobenzofuran" C13H18O4 634 808 73.30% w9n11 289040 " rel-(1S,3R,4S)-4-Acetoxy-6,8-dimethoxy-1,3-dimethylisochromane" C15H20O5 599 713 18.40% w9n11 409141 " 3,4-Dihydroisoquinoline-1-acetic acid ethyl ester" C13H17NO2 556 797 4.06% w9n11 234069 met_993 753288 530712 460005 281597 267791 262711 189383 176138 155455 269313 174928 135498 194975 167591 176817 267178 270583 274379 19.52284202 19.01756964 18.81129002 18.10327244 18.03074795 18.00311708 17.53094731 17.42634666 17.24613749 18.03892435 17.41640171 17.04791203 17.57292963 17.35458515 17.43189746 18.02744169 18.04571168 18.06581054 met993 13.2987013 0.038530299 1.514163792 1.466226588 1.457311737 1.505611357 1.500661065 1.558788058 18.04571249 19.11723389 17.40114382 17.50107936 17.45313741 18.0463213 0 1 1 1 0 3 17.90378316 1.007927337 0.079765307 0 0 1 1 C13H18O4 4.658051593 black 0.875483517 0.932594753 0.946388952 1.01769291 0.993170594 1.029516486 0.936212356 0.924179193 0.906375996 1.060512766 0.948962464 0.971648849 0.970784459 0.951818955 0.945399717 1.106033736 1.123270678 1.089319944 9754 1 49 9297 31.204 96.082077 -130 " Ethyl 2-(ethylthio)-3-(2',4'-dinitrophenyl)propionate" C13H16N2O6S 726 864 97.20% w9n11 535999 " (2'RS,3SR)-1,1-Diphenyl-3-(tetrahydrofuran-2'-yl)-3-(2-methoxybenzyl)aminoprop-1-ene" C27H29NO2 542 962 1.59% w9n11 675359 " 2-Amino-3-ethylspiro[4.14]nonadeca-1,3-diene-1-carbonitrile" C22H36N2 508 605 0.40% w9n11 538858 met_150 2617 1750 1359 796 764 602 500 500 500 550 500 500 500 500 500 638 500 678 11.35369821 10.77313921 10.40832974 9.636624621 9.577428828 9.233619677 8.965784285 8.965784285 8.965784285 9.103287808 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.317412614 8.965784285 9.405141463 met150 8.987012987 0.17430977 -0.872138065 -0.79893605 -0.907767027 -0.909665007 -0.907287613 -0.876911178 9.482557708 10.84505572 8.965784285 9.011618793 8.965784285 9.229446121 0 1 1 1 1 4 9.40353784 1.008403206 0.203440893 0 0 0 0 C13H16N2O6S 3.079158986 black -1.106638292 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47404 1 182 12174 40.856003 165.091049 -830 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 622 693 43.30% 541-01-5 replib 29913 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 622 693 43.30% 541-01-5 w9n11 782552 " Heptasiloxane, hexadecamethyl- (CAS)" C16H48O6Si7 621 692 43.30% 541-01-5 w9n11 782553 met_1050 241975 163920 136111 83288 74380 73363 55218 49958 45738 72094 53009 37162 53326 49421 51326 66991 70197 72459 17.88449848 17.32263236 17.05442414 16.34582103 16.18262713 16.16276502 15.75285101 15.6084281 15.48110566 16.13759158 15.6939497 15.18154053 15.70255149 15.59283658 15.64740221 16.03167967 16.09912176 16.14487727 met1050 11.08225108 0.085867385 1.008256479 1.001626152 0.956353612 0.991843752 0.981212153 1.018832302 16.23040439 17.42051833 15.61412826 15.67102727 15.64759676 16.0918929 0 1 1 1 1 4 16.0890327 1.008786836 0.137896733 0 0 0 0 C16H48O6Si7 4.040802743 black 1.050442311 0.980185407 0.974250737 1.02533893 0.999929584 0.999500923 1.005031444 0.953692822 0.91033657 1.089076965 0.976442046 0.878117448 0.991029273 0.993262891 0.991239093 1.024798549 1.023926609 1.007771747 39181 0.886213 167 12174 40.856003 165.091049 -1589 " N-(3-Hydroxypropyl)furo[2,3-c]pyrrole" C9H11NO2 556 968 16.90% w9n11 96847 " 2-(1-Butoxyvinyl)-4,4-dimethyl-2-cyclohexene-1-one" C14H22O2 554 728 15.60% w9n11 244100 1-(4-Nitrophenyl)piperazine C10H13N3O2 539 834 9.45% 6269-89-2 replib 25509 met_871 241975 163920 136111 83288 74380 73363 55218 49958 45738 72094 53009 37162 53326 49421 51326 66991 70197 72459 17.88449848 17.32263236 17.05442414 16.34582103 16.18262713 16.16276502 15.75285101 15.6084281 15.48110566 16.13759158 15.6939497 15.18154053 15.70255149 15.59283658 15.64740221 16.03167967 16.09912176 16.14487727 met871 11.08225108 0.085867385 1.008256479 1.001626152 0.956353612 0.991843752 0.981212153 1.018832302 16.23040439 17.42051833 15.61412826 15.67102727 15.64759676 16.0918929 0 1 1 1 1 4 16.0890327 1.008786836 0.137896733 0 0 0 0 C9H11NO2 4.040802743 black 0.613967328 0.568502438 0.486456829 0.180136407 -1.021077498 0.173977823 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.026769753 0.15505929 30363 1 47 8810 29.57 73.045876 -288 " 3-O-(trimethylsilyl)-5,7,4'-tri-O-methylkaempferol" C21H24O6Si 759 759 85.80% w9n11 676108 Methyl 3-amino-5-[(methoxycarbonyl)methylthio]-4-(phenylsulfinyl)-2-thiophenecarboxylate C15H15NO5S3 677 802 8.75% 139427-37-5 w9n11 652348 14-Hydroxy-13-methoxycodeinone - Phenylhydrazone C24H25N3O3 636 636 1.99% w9n11 681000 met_685 40914 19824 25878 5228 7284 9864 7708 8204 500 9436 6817 7430 8886 5885 500 7095 6806 5623 15.32030697 14.27496047 14.6594385 12.35204343 12.83051521 13.26795708 12.91214086 13.00211178 8.965784285 13.2039597 12.73492127 12.8591465 13.11731843 12.5228267 8.965784285 12.79258697 12.73259144 12.45712433 met685 10.35497836 0.110477269 0.05673725 0.272017076 -0.15752716 -0.179612375 0.205375347 0.071150277 12.81683857 14.75156865 11.62667897 12.93267582 11.5353098 12.66076758 0 1 0 1 1 3 12.70140016 1.009088636 0.161149479 0 0 0 0 C21H24O6Si 2.470269733 black -0.182769034 -0.056562958 -0.236409999 -1.031289174 0.356081941 0.202432837 -0.929047357 0.380633446 0.408809919 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 46532 0.99992 135 12253 41.122002 179.107086 -372 " 2,2-Dimethyl-3-butyl-4-(2'-propenyl)-2,5-dihydrofuran" C13H22O 754 809 66.90% w9n11 167261 NONYLPHENOXYETHANOL C17H28O2 716 781 16.00% 27986-36-3 w9n11 365029 NONYLPHENOXYETHANOL C17H28O2 659 688 16.00% 27986-36-3 w9n11 365028 met_1016 857558 641173 574076 364812 337497 312293 240493 223793 182520 312863 224583 159558 227940 211828 225447 326927 333917 345864 19.70987472 19.29035415 19.13088222 18.47679366 18.36451515 18.25254071 17.87563538 17.77180539 17.47769503 18.25517153 17.7768892 17.28372142 17.79829459 17.69253378 17.78242879 18.318609 18.34913002 18.39984533 met1016 13.85281385 0.031324232 1.603075822 1.537329564 1.543564208 1.592382102 1.577256051 1.644282518 18.36461651 19.37703703 17.7083786 17.77192738 17.75775238 18.35586145 0 1 1 1 1 4 18.19419137 1.009367008 0.070593488 0 0 1 1 C13H22O 4.355505017 black 1.55578297 1.506623406 1.549582317 1.619186679 1.610946236 1.57909455 1.609951419 1.557280108 1.463461096 1.691867509 1.555554719 1.484345924 1.583112465 1.593755344 1.600278496 1.659862616 1.644902456 1.628082482 8344 1 47 12253 41.122002 179.107086 -628 " 2,2-Dimethyl-3-butyl-4-(2'-propenyl)-2,5-dihydrofuran" C13H22O 710 768 67.80% w9n11 167261 NONYLPHENOXYETHANOL C17H28O2 664 686 14.30% 27986-36-3 w9n11 365028 N-7-ethylguanine C7H9N5O 629 916 3.59% w9n11 127712 met_125 857558 641173 574076 364812 337497 312293 240493 223793 182520 312863 224583 159558 227940 211828 225447 326927 333917 345864 19.70987472 19.29035415 19.13088222 18.47679366 18.36451515 18.25254071 17.87563538 17.77180539 17.47769503 18.25517153 17.7768892 17.28372142 17.79829459 17.69253378 17.78242879 18.318609 18.34913002 18.39984533 met125 13.85281385 0.031324232 1.603075822 1.537329564 1.543564208 1.592382102 1.577256051 1.644282518 18.36461651 19.37703703 17.7083786 17.77192738 17.75775238 18.35586145 0 1 1 1 1 4 18.19419137 1.009367008 0.070593488 0 0 1 1 C13H22O 4.355505017 black 1.328151489 1.188212084 1.260693638 1.378547069 1.362288606 1.425549808 1.379004061 1.336341234 1.285696426 1.591619767 1.417260197 1.304226322 1.495394884 1.446301391 1.387991702 1.592424041 1.531294307 1.485320844 11780 0.942235 135 1557 5.235 77.961311 -174 6-endo-Hydroxy-2-endo-(hydroxymethyl)-3-exo-methylbicyclo[2.2.1]heptane C9H16O2 717 880 53.90% 87760-80-3 w9n11 79748 " SYN-7-HYDROXYMETHYL-ANTI-7-METHYLBICYCLO(2,2,1)HEPTAN-EXO-2-OL" C9H16O2 709 892 40.20% 73185-24-7 w9n11 79753 " 3,7-13C-1,8-nonadiyne" C9H12 562 562 1.17% 97584-59-3 w9n11 26025 met_197 1.38E+06 1.11E+06 1.09E+06 2.52E+06 2.49E+06 2.53E+06 2.54E+06 2.55E+06 2.54E+06 2.55E+06 2.54E+06 2.55E+06 2.54E+06 2.54E+06 2.55E+06 2.56E+06 2.55E+06 2.55E+06 20.39623684 20.08212825 20.0558967 21.2649923 21.24771431 21.27070595 21.27639707 21.28206582 21.27639707 21.28206582 21.27639707 21.28206582 21.27639707 21.27639707 21.28206582 21.28771238 21.28206582 21.28206582 met197 18.66666667 0.004765232 2.410239787 1.756709414 2.54384497 2.594342682 2.573135381 2.453220533 21.26113752 20.17808726 21.27828665 21.28017623 21.27828665 21.283948 1 0 0 0 0 1 21.05975696 1.00956234 0.048467697 0 0 1 1 C9H16O2 14.89232302 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.177877258 -0.967098111 12253 0.963959 209 1557 5.235 77.961311 -1101 2-Cyclohexylcyclobutanone C10H16O 599 808 48.90% w9n11 72016 7-OXABICYCLO(4.4.2)DEC-4-EN-8-ONE C9H12O2 569 847 13.60% 71404-72-3 w9n11 70421 6-endo-Hydroxy-2-endo-(hydroxymethyl)-3-exo-methylbicyclo[2.2.1]heptane C9H16O2 562 698 10.40% 87760-80-3 w9n11 79748 met_204 1.38E+06 1.11E+06 1.09E+06 2.52E+06 2.49E+06 2.53E+06 2.54E+06 2.55E+06 2.54E+06 2.55E+06 2.54E+06 2.55E+06 2.54E+06 2.54E+06 2.55E+06 2.56E+06 2.55E+06 2.55E+06 20.39623684 20.08212825 20.0558967 21.2649923 21.24771431 21.27070595 21.27639707 21.28206582 21.27639707 21.28206582 21.27639707 21.28206582 21.27639707 21.27639707 21.28206582 21.28771238 21.28206582 21.28206582 met204 18.66666667 0.004765232 2.410239787 1.756709414 2.54384497 2.594342682 2.573135381 2.453220533 21.26113752 20.17808726 21.27828665 21.28017623 21.27828665 21.283948 1 0 0 0 0 1 21.05975696 1.00956234 0.048467697 0 0 1 1 C10H16O 14.89232302 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 13449 1 24 9823 32.969002 82.069839 -1449 5-Ethyl-2-pentyl-1-pyrroline C11H21N 567 803 23.60% 135469-83-9 w9n11 102099 " (1R,2S)-2-Acetyl-1-methylcyclobutaneacetic acid" C9H14O3 564 643 20.80% 68225-41-2 mainlib 8858 " (1R,2S)-2-acetyl-1-methylcyclobutaneacetic acid" C9H14O3 563 642 20.80% 68225-41-2 w9n11 108303 met_221 4420 2418 2550 1467 1537 500 1180 587 1217 828 876 528 662 741 739 500 846 500 12.10983065 11.23959853 11.31628153 10.51865316 10.58590145 8.965784285 10.20457114 9.197216693 10.24911345 9.693486957 9.77478706 9.044394119 9.370687407 9.533329732 9.529430554 8.965784285 9.724513853 8.965784285 met221 7.80952381 0.252392906 -0.72082858 -0.603704848 -0.650064291 -0.763834818 -0.768754266 -0.879946302 10.0234463 11.55523691 9.883633763 9.504222712 9.477815898 9.218694141 0 1 1 1 1 4 9.927920684 1.009621915 0.281765098 0 0 0 0 C11H21N 2.489303104 black -0.911266893 -0.957266596 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 43532 1 58 11699 39.263 159.081039 -1449 " spiro[(2,3,3a,6,7,7a-hexahydro-3a,6-epoxy-3-[(3-bromo-2-pentenyl)oxy]indene)-2,2'-(1',3'-dithiacyclohexane)]" C15H19BrO2S2 558 894 32.20% 123100-64-1 w9n11 633366 " 5-(4-Methoxybenzoyl)-2-(phenyl)-1,4,5,6-tetrahydropyrimidine" C18H18N2O2 534 779 10.80% w9n11 449188 " 2-(2-propenyl)-2-[(2-furyl)(2-bromo-2-propenyl)oxy)methyl)-1,3-dithiacyclohexane" C15H19BrO2S2 530 858 9.11% 123100-77-6 w9n11 633364 met_953 43103 23604 22952 31860 18286 27260 17935 17928 19266 50408 25977 15987 27937 16531 14266 29930 21015 18664 15.39550066 14.52674374 14.48633225 14.95945865 14.1584519 14.73449794 14.13049012 14.12992693 14.23376945 15.62136509 14.66494721 13.96461162 14.76988949 14.01288638 13.80029326 14.86930466 14.35913184 14.18797059 met953 10.63203463 0.100436637 0.558482958 0.285422042 0.549561181 0.577760178 0.719886136 0.571726228 14.6174695 14.80285889 14.16472884 14.75030797 14.19435637 14.4721357 0 1 0 1 1 3 14.47687755 1.009711483 0.149346111 0 0 0 0 C15H19BrO2S2 4.051678145 black 0.237534942 0.292981753 0.370757132 -0.034940771 -0.163850254 -0.120695613 0.347599248 0.26642863 0.226046148 -0.57680791 0.053469976 -0.075319773 0.06726948 -0.047040106 0.158728581 0.039441988 0.045743349 0.074254842 47779 1 170 11770 39.500999 281.051514 -1103 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 659 726 33.30% 541-01-5 replib 29913 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 659 726 33.30% 541-01-5 w9n11 782552 " Heptasiloxane, hexadecamethyl- (CAS)" C16H48O6Si7 658 725 33.30% 541-01-5 w9n11 782553 met_1074 93525 99263 90874 60565 54942 47181 43768 40146 38985 79801 41023 30942 36339 34005 33938 43988 40658 42587 16.51306444 16.59896844 16.47157996 15.88619669 15.74562181 15.52591838 15.41758884 15.29296863 15.25063151 16.2841192 15.32414538 14.91727883 15.1492311 15.05345927 15.05061393 15.42482239 15.31125163 15.37812548 met1074 13.03896104 0.042421398 0.865892349 0.756703532 0.873886492 0.831570655 0.935441198 0.819870386 15.71924563 16.52787095 15.32039633 15.50851447 15.08443477 15.37139983 0 1 1 1 1 4 15.56252327 1.010070498 0.085703262 0 0 1 1 C16H48O6Si7 7.115048255 black 0.670771885 0.786578672 0.81276004 0.897253345 0.877550468 0.822873233 0.909493344 0.865678896 0.846487235 1.130787536 0.873626592 0.801909465 0.834706818 0.83900636 0.820998786 0.856278584 0.80648371 0.796848863 47185 1 23 7174 24.080999 281.051117 -816 " 1,3-Diphenyl-1-trimethylsilyloxy-1-pentene" C20H26OSi 735 921 24.60% 138983-00-3 w9n11 492850 " Pentasiloxane, dodecamethyl-" C12H36O4Si5 730 735 19.90% 141-63-9 replib 32124 " Pentasiloxane, dodecamethyl-" C12H36O4Si5 730 735 19.90% 141-63-9 w9n11 649877 met_1040 28195 27747 18871 22780 30304 26447 25487 25869 29421 16243 23540 25050 20150 27660 27647 19890 18961 23209 14.78315172 14.76004418 14.20388325 14.47548013 14.88722062 14.69081646 14.63747395 14.65893667 14.84455866 13.9875305 14.5228267 14.61252298 14.29849222 14.75551354 14.75483532 14.27975566 14.21074743 14.50239674 met1040 15.80952381 0.014813677 0.577515363 0.223633194 0.703320369 0.69492672 0.613967579 0.532335689 14.68450573 14.58235972 14.71365643 14.37429339 14.60294702 14.33096661 1 0 1 1 1 4 14.52084463 1.01127077 0.048467697 0 0 1 1 C20H26OSi 11.67107382 black 0.191859533 0.294598751 0.184441297 0.504122601 0.637163511 0.591259978 0.687187635 0.688782506 0.733990967 0.477040338 0.650838651 0.714023749 0.594358565 0.753796852 0.736624742 0.53830167 0.502757481 0.555947917 42467 1 24 8092 27.161001 97.101028 -1187 " Methyl (1R,2S)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate" C8H12O3 612 753 31.60% w9n11 79315 2-Thiazolecarbaldehyde Hydrazone C4H5N3OS 608 755 26.70% w9n11 55096 Dihydrothienothiophene C6H6S2 583 745 8.14% w9n11 52888 met_939 46267 45627 27549 44892 44746 41373 41880 47733 51719 29960 43237 43316 39422 43719 46631 26891 26127 34568 15.49769594 15.47760018 14.74971233 15.45417075 15.4494711 15.33640195 15.35397382 15.54269939 15.65840676 14.87075 15.3999788 15.4026124 15.26671335 15.41597278 15.50900175 14.71483579 14.67325386 15.07714952 met939 16.36363636 0.011929713 0.780595473 0.403974267 0.928724917 0.920779344 0.855012775 0.667859556 15.41334793 15.24166948 15.51835999 15.22444707 15.39722929 14.82174639 1 0 1 1 1 4 15.24069044 1.011328718 0.048467697 0 0 1 1 C8H12O3 3.575016547 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 0.43146278 -0.996562187 0.887390032 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.382785162 0.611819874 0.815797543 -0.914764625 0.418171602 -0.944790729 -0.967098111 17032 1 187 12417 41.672001 73.030098 -714 Dimethyl ester of 5-acetylisophthalic acid C12H12O5 614 756 61.20% 90909-67-4 w9n11 282148 " 1-Cyano-2-(2,2-dimethoxyethyl)-4-methoxybenzene" C12H15NO3 593 786 26.00% w9n11 239929 " Methyl 1-(5-Chloro-2-hydroxyphenyl)-4-ethyl-1H-1,2,3-trizole-5-carboxaylate" C12H12ClN3O3 534 945 4.70% w9n11 411489 met_289 156144 144905 126947 81719 73146 79078 46707 46426 45287 67250 49499 46530 50742 44698 45916 82050 90090 88988 17.25251761 17.14474785 16.95386678 16.31838393 16.15849135 16.27098876 15.51135116 15.50264537 15.46680935 16.03724665 15.59511176 15.50587357 15.63089276 15.44792266 15.48670935 16.32421571 16.45907936 16.44132318 met289 18.38961039 0.005328848 1.013459997 0.918155741 0.922255848 0.956001044 0.993708026 1.106208119 16.24928801 17.11704408 15.49360196 15.71274399 15.52184159 16.40820608 0 1 1 1 0 3 16.05068754 1.012373331 0.048467697 0 0 1 1 C12H12O5 1.75249799 black -0.03619831 -0.000839431 -0.080675362 0.015816359 0.004360084 -0.152693022 -0.199053711 0.019730158 -0.061138519 0.034619922 -0.179510013 -0.91438692 0.022429515 -0.18433244 0.333896833 0.068906628 -0.112667018 0.06144501 45364 1 61 12417 41.672001 73.030098 -324 " 1-Cyano-2-(2,2-dimethoxyethyl)-4-methoxybenzene" C12H15NO3 799 905 62.60% w9n11 239929 " Methyl 5-hydroxy-5-methyl-5,6,7,8-tetrahydronaphthalene-1-carboxylate" C13H16O3 754 848 13.30% w9n11 236768 " rel-(1S,3R,4S)-4-Acetoxy-6,8-dimethoxy-1,3-dimethylisochromane" C15H20O5 734 871 6.07% w9n11 409141 met_991 156144 144905 126947 81719 73146 79078 46707 46426 45287 67250 49499 46530 50742 44698 45916 82050 90090 88988 17.25251761 17.14474785 16.95386678 16.31838393 16.15849135 16.27098876 15.51135116 15.50264537 15.46680935 16.03724665 15.59511176 15.50587357 15.63089276 15.44792266 15.48670935 16.32421571 16.45907936 16.44132318 met991 18.38961039 0.005328848 1.013459997 0.918155741 0.922255848 0.956001044 0.993708026 1.106208119 16.24928801 17.11704408 15.49360196 15.71274399 15.52184159 16.40820608 0 1 1 1 0 3 16.05068754 1.012373331 0.048467697 0 0 1 1 C12H15NO3 1.75249799 black -0.638708715 -0.629621156 -0.558476451 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.891417542 -0.914764625 -0.937350513 -0.944790729 -0.967098111 45515 1 12 12874 43.205002 207.099442 -360 ent-12?Hydroxy-3-oxo-13-epi-manoyl oxide C20H32O3 637 689 87.60% w9n11 518819 " 6-Hydroxy-7H-indolo[2,3-a]quinolizin-5(12H)-ium chloride" C15H12N2O 533 722 6.07% w9n11 283943 Leucettidine C10H12N4O3 498 574 1.52% 79121-29-2 w9n11 281616 met_995 500 500 500 4072 2474 500 4904 4486 3782 9163 1867 500 5152 3455 4094 500 500 500 8.965784285 8.965784285 8.965784285 11.99152185 11.27262978 8.965784285 12.25974326 12.13121391 11.88493365 13.1616043 10.86650621 8.965784285 12.33091688 11.75447 11.99929539 8.965784285 8.965784285 8.965784285 met995 14.11255411 0.028403833 -0.519907716 -1.313702649 -0.030923021 -0.038469838 -0.346056893 -0.949746451 10.74331197 8.965784285 12.09196361 10.99796493 12.02822742 8.965784285 1 0 0 0 1 2 10.60994491 1.012570006 0.066500551 0 0 1 1 C20H32O3 4.79341355 black 1.504004478 1.433643511 1.461031776 1.515095836 1.517477957 1.509917584 1.511727265 1.460896322 1.399311624 1.630310563 1.455329593 1.416343039 1.519443016 1.497105408 1.500285648 1.579007517 1.561162558 1.5361941 29174 1 57 8464 28.409 97.101143 -1032 " Cyclohexane, 1-bromo-3-methyl-" C7H13Br 686 821 10.30% 13905-48-1 mainlib 69811 " Cyclohexane, 1-bromo-3-methyl-" C7H13Br 686 821 10.30% 13905-48-1 w9n11 120599 " Cyclohexane, 1-bromo-3-methyl- (CAS)" C7H13Br 686 821 10.30% 13905-48-1 w9n11 120600 met_620 315171 277073 150801 272116 263528 239237 231565 265671 309822 150234 248038 249694 235583 255353 274215 137417 137213 196547 18.26577527 18.07990661 17.20228647 18.05386226 18.00759673 17.86808101 17.82105769 18.01928123 18.24108007 17.19685183 17.92020164 17.92980163 17.84587591 17.96213348 18.06494797 17.06820097 17.06605765 17.58451482 met620 16.58874459 0.010919646 1.494928952 1.117999774 1.631890116 1.649427772 1.552222837 1.33573966 17.97651333 17.84932278 18.02713966 17.68228503 17.95765245 17.23959114 1 0 1 1 1 4 17.75119821 1.012692953 0.048467697 0 0 1 1 C7H13Br 3.417971171 black -0.387613163 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.047706826 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 44586 1 153 11864 39.815998 118.077713 189 " 5-t-Butyl-3,4-dimethoxybenzyl alcohol" C13H20O3 926 947 85.50% w9n11 250068 6-(Pentamethylphenyl)fulvene C17H20 852 952 11.40% w9n11 251500 1-Vinyl-8-methoxy-?-carboline C14H12N2O 787 800 1.83% w9n11 250334 met_975 360252 368460 380322 312649 372096 383112 361752 335400 293969 221799 243496 170972 247758 272087 289598 292638 414744 397074 18.45864691 18.49114848 18.53686187 18.25418438 18.50531536 18.54740669 18.46464147 18.35552316 18.1653045 17.75889334 17.89353855 17.38340055 17.91857212 18.0537085 18.14369211 18.15875759 18.66186158 18.59904837 met975 17.02164502 0.009204024 1.62280065 1.295730713 1.717296413 1.672491132 1.550558238 1.676522069 18.43563547 18.49555242 18.32848971 17.67861081 18.03865758 18.47322252 0 1 1 1 0 3 18.20290661 1.012785259 0.048467697 0 0 1 1 C13H20O3 2.965584663 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.593250443 -0.929047357 -0.899620229 -0.894633495 -0.62015026 -0.89416719 -0.91438692 -0.912222436 0.034867049 -0.810606607 -0.937350513 -0.944790729 -0.967098111 31797 1 31 5485 18.414 57.070103 -343 (R)-(-)-2-Ethylhexan-1-ol C8H18O 770 901 61.50% w9n11 37531 (R)-10-Methyldodecanol C13H28O 711 871 11.10% w9n11 182951 " 1-Hexanol, 2-ethyl- (CAS)" C8H18O 706 755 8.96% 104-76-7 w9n11 37367 met_748 491715 478559 152622 425950 458242 474433 471800 553059 773202 318559 435210 520782 544475 530277 541239 155883 162503 264358 18.90746284 18.86833728 17.21960341 18.70032456 18.80575017 18.85584484 18.84781589 19.07707387 19.56048584 18.28120107 18.73135218 18.99032006 19.05450628 19.01638665 19.04590627 17.25010408 17.31010683 18.01213346 met748 16 0.013753968 1.720802733 1.249125876 1.94963621 1.957025623 1.832231345 1.414239635 18.78730652 18.33180118 19.16179187 18.66762444 19.03893307 17.52411479 1 0 1 0 1 3 18.54485307 1.013073895 0.048467697 0 0 1 1 C8H18O 3.099277886 black 1.347425529 1.381237641 1.064141566 1.406962427 1.627867987 1.565714814 1.691959702 1.695386104 1.763051089 1.490913589 1.670124241 1.924904363 1.807385125 1.892485792 1.849461831 1.301224627 1.223799554 1.40453661 26820 0.999988 104 15131 50.778 139.147522 -1230 " 1-(2,2-Dimethoxyethyl)-1-tosylcyclohexane" C17H26O4S 565 920 43.00% w9n11 531903 " 1-(Furazano[1,2-d]-[1,2,3]-triazol-2-yl)-2-hydroxyfurazan" C4HN7O3 559 756 33.80% w9n11 167579 " TRANS-2-ISOPROPYL-5-METHYL-1,1-CYCLOPENTANEDIACETIC ACID" C13H22O4 536 644 12.40% 56326-45-5 w9n11 300714 met_548 500 500 141866 2004 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 17.11416934 10.96866679 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met548 4.432900433 0.618306107 -0.830258854 -0.561135364 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.633411788 11.68191264 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.509009955 1.013082522 0.643228235 0 0 0 0 C17H26O4S 2.740311198 black 0.425106761 0.507168695 0.428694837 0.420278783 0.334024172 0.312381691 0.29945736 -0.899620229 -0.894633495 0.395810352 -0.89416719 0.329511952 0.259600471 0.28071376 -0.914764625 0.368267127 0.42178933 0.447149457 32724 1 18 1043 3.51 58.041611 224 Cyclopropyl methyl carbinol C5H10O 908 908 70.40% 765-42-4 w9n11 5338 Cyclopropyl methyl carbinol C5H10O 906 906 70.40% 765-42-4 w9n11 5332 Cyclopropyl methyl carbinol C5H10O 906 906 70.40% 765-42-4 replib 6778 met_792 1.04E+06 1.47E+06 1.46E+06 1.69E+06 641990 649714 799387 469384 548789 420844 524196 520541 452827 491245 1.11E+06 903293 843637 1.16E+06 19.9881521 20.48738472 20.47753694 20.68859182 19.2921913 19.30944527 19.60853459 18.84040914 19.06589204 18.68292602 18.99974682 18.98965228 18.78860046 18.9060832 20.08212825 19.7848345 19.68626284 20.14569337 met792 11.65367965 0.070156023 1.992838527 1.794133218 1.95421248 2.020000588 1.89515913 2.063099915 19.76340946 20.31769125 19.17161192 18.89077504 19.2589373 19.87226357 0 1 1 1 0 3 19.50225582 1.013390945 0.123056842 0 0 0 0 C5H10O 16.53607151 black 1.000257089 1.088397915 1.201167843 1.249563372 1.221285331 1.166051355 1.467165881 1.34457395 1.339239564 1.163468837 1.239289862 1.272584271 1.264089738 1.301314719 1.453827467 1.295803801 1.283015639 1.243458179 39026 1 22 6350 21.315998 107.071312 -778 2-Isobutyl-4-methylpyridine C10H15N 755 799 28.50% 85665-88-9 w9n11 64999 2-Isobutyl-4-methylpyridine C10H15N 752 796 28.50% 85665-88-9 w9n11 64998 2-Isobutyl-4-methylpyridine C10H15N 752 796 28.50% 85665-88-9 mainlib 84176 met_867 500 13064 18005 9589 500 500 2511 500 500 3455 500 500 1384 500 3348 500 500 500 8.965784285 13.67330908 14.13610998 13.22716465 8.965784285 8.965784285 11.29404631 8.965784285 8.965784285 11.75447 8.965784285 8.965784285 10.43462823 8.965784285 11.70908381 8.965784285 8.965784285 8.965784285 met867 10.25108225 0.114468889 -0.620463594 -0.416370463 -0.686609031 -0.510488568 -0.655725674 -0.949746451 10.38624441 12.25840111 9.741871628 9.895346188 10.36983211 8.965784285 0 1 1 1 1 4 10.24624706 1.01366328 0.162840257 0 0 0 0 C10H15N 5.023049449 black 0.220169021 0.209658654 0.127853039 0.059226744 0.026895558 -0.094412756 0.129728304 0.09715663 0.11156635 -0.445786801 0.077017382 0.120416851 -0.912222436 0.132368817 0.161447448 0.191247092 0.104398639 0.112942611 37483 1 36 4443 14.918 97.10128 -119 " 3-Heptene, 2,2,4,6,6-pentamethyl-" C12H24 875 876 53.00% 123-48-8 mainlib 26136 " 3-Heptene, 2,2,4,6,6-pentamethyl-" C12H24 875 876 53.00% 123-48-8 w9n11 105717 " 2-Pentene, 2,4,4-trimethyl- (CAS)" C8H16 823 945 10.60% 107-40-4 w9n11 18565 met_853 1.39E+06 1.30E+06 498691 1.19E+06 1.37E+06 1.36E+06 1.31E+06 1.50E+06 2.11E+06 802780 1.07E+06 1.45E+06 1.42E+06 1.49E+06 1.49E+06 508897 516332 776502 20.40665345 20.31008019 18.92778664 20.18253014 20.38574446 20.37517522 20.32113538 20.51653107 21.00881157 19.61464515 20.02917937 20.46762147 20.4374595 20.5068809 20.5068809 18.95701416 18.97793949 19.56663011 met853 16.01731602 0.013661327 2.146435135 1.673809363 2.357200666 2.368270014 2.221042727 1.868212877 20.31448328 19.88150676 20.61549267 20.03714866 20.48374043 19.16719459 1 0 1 0 1 3 20.03701662 1.013847703 0.048467697 0 0 1 1 C12H24 6.509001207 black 0.591466616 0.678205568 0.538378258 0.945346221 0.966775722 0.966972905 1.079977207 1.117950134 1.172523206 0.909472638 1.083677406 1.138698263 1.090669813 1.139768127 1.16556443 0.836986899 0.810081056 0.930477624 46531 1 70 12228 41.037998 193.122772 -270 P-ACETAMIDOPHENYL(PHENYL)ACETYLENE C16H13NO 732 921 75.20% 26385-33-1 w9n11 280764 " (2R)-2,5-Dihydro-3,6-dimethoxy-2-isopropyl-5-spiro(3-cyclopentene)" C13H20N2O2 635 755 5.89% w9n11 283017 " 1,3-Diisopropyl-5,5-diphenyl-4-(isopropylimino)-2-thioxo-1,3-diazolidine" C24H31N3S 625 769 4.16% 138877-93-7 w9n11 666002 met_1015 728617 525154 460110 307710 284955 282887 187684 173321 156089 270089 176543 132015 180724 171099 173738 278045 287768 294309 19.47480113 19.00238103 18.81161929 18.2312118 18.12037458 18.10986635 17.51794614 17.40308694 17.25200934 18.04307536 17.42966009 17.01034234 17.46342858 17.3844718 17.40655381 18.08495887 18.13454665 18.16697214 met1015 14.26839827 0.026777558 1.544283503 1.46046925 1.454455839 1.49573863 1.49867221 1.58156062 18.15381758 19.09626715 17.39101414 17.49435926 17.4181514 18.12882588 0 1 1 1 1 4 17.90572357 1.01385557 0.064218746 0 0 1 1 C16H13NO 4.705950129 black 1.490704746 1.429579997 1.461123008 1.550749276 1.542577029 1.539524205 1.508022383 1.454406805 1.40093833 1.63149219 1.459015777 1.405508663 1.488507102 1.505652692 1.493056097 1.594979629 1.585679966 1.564022265 45397 1 60 12305 41.296001 205.127121 -315 " 5(6)-(Butylaminomethyl)benzo[1,2-c]-1,2,5-oxadiazole N1-Oxide" C11H15N3O2 814 868 64.50% w9n11 239548 " 1-Cyano-2-(2,2-dimethoxyethyl)-4-methoxybenzene" C12H15NO3 790 842 21.60% w9n11 239929 " 1,1-Dimethyl-6-trimethylsilyldihydrobenzofuran-5-ol" C13H20O2Si 757 807 5.65% w9n11 283084 met_992 35702 31538 34663 21124 20132 15023 12172 500 9122 29092 13438 8927 23353 17133 17210 31535 30456 28377 15.12371727 14.94480355 15.0811089 14.36659543 14.29720288 13.87488532 13.57127862 8.965784285 13.15513445 14.82833486 13.71403081 13.12395971 14.51132027 14.06449017 14.07095948 14.94466631 14.89443885 14.79243446 met992 15.74025974 0.01521812 0.436892549 0.352556115 -0.083433155 0.584066317 0.475702141 0.683374745 14.17956121 15.04987658 11.89739912 13.88877513 14.21558997 14.87717987 0 1 1 0 0 2 13.98576413 1.013856738 0.048467697 0 0 1 1 C11H15N3O2 4.967239346 black 0.949475663 0.95666165 1.034121085 0.226857533 0.265112915 0.167224455 0.25928243 0.278465812 0.213105405 0.46105764 0.233863899 0.075458325 0.191540834 0.300200017 0.197958458 0.229282768 0.149591709 0.155247066 20704 0.999945 130 11218 37.648998 197.132507 -602 " 3,4-Dimethyl-1-(phenylethynyl)phosphole" C14H13P 753 871 17.90% w9n11 216273 " 2-Isopropyl-4,6,8-trimethylazulene" C16H20 740 851 11.60% w9n11 216877 " 1,3-Dimethyl-2(2,4,6-trimethylphenyl)-1,3-cyclopentadiene" C16H20 738 849 10.70% 84629-44-7 w9n11 216791 met_366 9046 11849 13604 10751 5677 5290 7652 6274 6040 5274 4109 4059 6208 3395 4339 6215 6614 4095 13.14306428 13.53247769 13.73174329 13.39218324 12.47091303 12.36905201 12.90162116 12.61516981 12.56033283 12.36468186 12.00457162 11.98690862 12.59991284 11.72919586 12.08314687 12.60153868 12.69130733 11.99964774 met366 10.77056277 0.095731617 0.036686732 -0.080794025 0.137425907 -0.007574057 -0.025792049 0.00771954 12.74404942 13.46909509 12.6923746 12.1187207 12.13741852 12.43083125 0 1 1 1 1 4 12.56968803 1.013871577 0.14493446 0 0 0 0 C14H13P 5.236062511 black 0.468198254 0.365092992 0.39515648 0.571691135 0.544264959 0.537326477 0.649915748 0.638180383 0.58697319 1.122763815 0.662592332 0.648736932 0.639591423 0.632846672 0.597674876 0.769893812 0.676516356 0.641357382 43298 1 48 11218 37.648998 197.132507 -403 CHROMOLAENIN C15H16O 711 854 73.50% 62502-10-7 w9n11 216578 trans-Methyl 3-[2-(carbomethoxy)cyclohexyl]propanoate C12H20O4 632 895 8.37% 71195-17-0 w9n11 260418 " 4-(Methylthio)-5-acetyl-1,6-dimethyl-1H-pyrimidin-2-one" C9H12N2O2S 620 765 5.57% w9n11 213574 met_948 9046 11849 13604 10751 5677 5290 7652 6274 6040 5274 4109 4059 6208 3395 4339 6215 6614 4095 13.14306428 13.53247769 13.73174329 13.39218324 12.47091303 12.36905201 12.90162116 12.61516981 12.56033283 12.36468186 12.00457162 11.98690862 12.59991284 11.72919586 12.08314687 12.60153868 12.69130733 11.99964774 met948 10.77056277 0.095731617 0.036686732 -0.080794025 0.137425907 -0.007574057 -0.025792049 0.00771954 12.74404942 13.46909509 12.6923746 12.1187207 12.13741852 12.43083125 0 1 1 1 1 4 12.56968803 1.013871577 0.14493446 0 0 0 0 C15H16O 5.236062511 black 0.782810882 2.21899209 2.328565193 1.513165211 1.29346791 1.17348536 1.170567341 1.172521412 1.06920385 1.05438497 1.466841001 -0.91438692 1.168068368 1.156638995 0.981946049 1.664330041 1.271709979 1.103319061 30747 1 116 11848 39.763 163.083313 -2529 " Sebacic acid, but-3-yn-2-yl nonyl ester" C23H40O4 390 455 5.88% mainlib 171895 " Sebacic acid, but-3-yn-2-yl nonyl ester" C23H40O4 390 455 5.88% w9n11 644893 " Silane, trichloropentyl-" C5H11Cl3Si 387 499 5.19% 107-72-2 mainlib 120430 met_715 21857 16115 14551 11351 500 10434 10140 500 500 12663 9039 500 500 8722 500 12982 500 12658 14.41580778 13.97611657 13.82883068 13.47053178 8.965784285 13.34900472 13.30777003 8.965784285 8.965784285 13.62833161 13.14194746 8.965784285 8.965784285 13.09044328 8.965784285 13.66422504 8.965784285 13.62776185 met715 7.844155844 0.249744682 -0.192632085 0.085185583 -0.49532854 -0.516461231 -0.090892914 -0.087356558 11.92844026 14.07358501 10.41311287 11.91202112 10.34067061 12.08592373 0 1 1 1 0 3 11.76506267 1.013886674 0.279672763 0 0 0 0 C23H40O4 4.101383522 black -0.920798445 -0.341882562 -0.543934265 -0.361255838 -0.314940861 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.637398399 -0.658058293 -0.944790729 -0.623977532 31080 1 20 3188 10.707 95.012688 -284 3-tert-Butylcyclobutene C8H14 830 944 39.60% w9n11 16802 endo-Borneol C10H18O 796 903 10.20% 507-70-0 w9n11 76261 " (E) and (Z)-4,5-Dimethyl-1,3-hexadiene" C8H14 790 896 7.98% 67682-37-5 w9n11 16565 met_734 45435 35643 43437 25514 26102 24942 13014 10986 11492 20001 23130 19626 18134 17487 20432 28755 28666 27528 15.47151646 15.12133115 15.40663685 14.63900148 14.67187273 14.60628953 13.66777684 13.42337858 13.48834228 14.28778451 14.49747765 14.26047854 14.14640957 14.09399519 14.31854281 14.81152522 14.80705299 14.74861218 met734 18.11255411 0.005956988 0.564788639 0.430458849 0.371062824 0.576056471 0.606267511 0.658993172 14.63905458 15.33316148 13.52649923 14.34858023 14.18631586 14.78906346 0 1 1 1 0 3 14.43672405 1.014014989 0.048467697 0 0 1 1 C8H14 8.873885122 black 1.341252688 1.537123034 1.626699765 1.914014069 1.512692841 1.523519335 1.735012388 1.448450197 1.526869329 1.435758812 1.584236117 1.584936689 1.453340896 1.560783735 1.86624619 1.72725698 1.691930506 1.784429017 47408 1 168 12488 41.910004 73.033592 -830 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 603 764 28.30% 541-01-5 mainlib 43444 " Heptasiloxane, hexadecamethyl-" C16H48O6Si7 603 763 28.30% 541-01-5 w9n11 782554 " Heptasiloxane, hexadecamethyl- (CAS)" C16H48O6Si7 602 762 28.30% 541-01-5 w9n11 782555 met_1051 166401 76639 116189 85479 57946 81782 27068 49278 47490 53891 52892 49973 55322 45487 38451 88527 93612 97153 17.34430458 16.22579112 16.82611396 16.38328241 15.82242146 16.31949572 14.72430067 15.58865608 15.53533614 15.71775674 15.69076191 15.60886121 15.75556569 15.47316667 15.2307335 16.43382991 16.51440586 16.56797093 met1051 15.70562771 0.015424295 0.992601897 0.832875343 0.861822306 0.945808339 0.982156996 1.133057321 16.17506653 16.79873655 15.2827643 15.67245995 15.48648862 16.50540223 0 1 1 1 0 3 15.94917033 1.014163508 0.048467697 0 0 1 1 C16H48O6Si7 1.742629087 black 0.900893997 0.686740004 0.910992029 1.035778462 0.899057467 1.042969761 0.711930243 0.948176383 0.925360293 0.969566732 0.975555754 1.001348501 1.006006689 0.959038489 0.87237984 1.136472822 1.138540143 1.124158998 7751 1 44 10206 34.254002 73.045746 -176 " Ethyl 3-bromo-4,7-dimethoxyindole-2-carboxylate" C13H14BrNO4 753 753 33.00% w9n11 534077 " Ethyl 7-bromo-4,6-dimethoxyindole-2-carboxylate" C13H14BrNO4 752 752 31.80% w9n11 534075 " Ethyl 3-bromo-4,6-dimethoxyindole-2-carboxylate" C13H14BrNO4 749 749 28.10% w9n11 534076 met_113 9394 10866 11151 6031 5666 500 500 500 500 500 3504 6068 500 6414 500 6920 2761 5746 13.19752388 13.40753333 13.44488547 12.55818152 12.46811489 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.77478706 12.56700537 8.965784285 12.64700864 8.965784285 12.75655632 11.43097517 12.48834228 met113 4.398268398 0.622945918 -0.355675166 -0.113404433 -0.907767027 -0.558733859 -0.313834736 -0.049065931 11.33069356 13.34998089 8.965784285 11.10252557 10.19285907 12.22529126 0 1 1 1 0 3 11.16728822 1.0146325 0.647433725 0 0 0 0 C13H14BrNO4 2.132473338 black 0.02139867 -0.102171022 -0.183709044 -0.668733011 -1.021077498 -0.996562187 -0.665602598 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.004355623 0.104915213 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 46034 1 23 2643 8.879 214.982117 -135 Methyl 2-exo-Amino-6-endo-(methylthio)bicyclo[2.2.1]-heptane-2-endo-carboxylate C10H17NO2S 866 916 40.80% 127572-42-3 w9n11 222477 " 1-Hydroxy-3-(ethoxycarbonyl)-2,2,5,5-tetramethylpyrrolidine Hydrochloride" C11H22ClNO3 859 972 31.30% w9n11 326015 o-(Methylamino)phenyl 2-thienyl ketone C12H11NOS 806 857 6.18% w9n11 227866 met_1001 19652 12071 17766 13145 10063 18636 14234 12159 12262 3096 12357 13693 14037 11218 11059 8219 12657 13617 14.26238852 13.55925758 14.11683128 13.68222652 13.29677285 14.18580462 13.79705352 13.56973696 13.58190669 11.59618976 13.59304091 13.74115094 13.77694701 13.45352787 13.43293332 13.00474716 13.62764787 13.73312127 met1001 11.03030303 0.087444383 0.30867778 0.06045203 0.405594254 0.395997664 0.217130428 0.290133501 13.72160133 13.97949246 13.64956572 12.97679387 13.5544694 13.4551721 0 1 1 1 1 4 13.52309871 1.014678782 0.137896733 0 0 0 0 C10H17NO2S 24.21242448 black 0.047690451 -0.026655859 0.160321497 0.283063043 0.191773987 0.451196311 0.44769694 0.384893259 0.384192563 -0.203678983 0.39233343 0.462736837 0.447013144 0.381441938 0.359537911 0.184240847 0.341828853 0.344330803 35529 1 17 5951 19.976999 84.093254 -825 " (2R,5R,6R)-2-t-butyl-5-ethyl-5,6-dimethyl-1,3-dioxan-4-one" C12H22O3 728 819 16.20% 134528-89-5 w9n11 220408 (s)-3-ethyl-4-methylpentanol-1 C8H18O 711 722 8.82% 100431-87-6 w9n11 37533 (S)-3-Ethyl-4-methylpentanol C8H18O 707 718 7.45% w9n11 37534 met_825 82067 82308 26668 65368 76654 80183 77277 81231 113196 55493 73385 88674 97488 82338 88503 28757 26943 35865 16.3245146 16.32874504 14.70282201 15.99629694 16.22607346 16.29100878 16.23775147 16.30974278 16.78846345 15.76001818 16.16319758 16.43622354 16.57293703 16.32927079 16.43343874 14.81162556 14.71762288 15.13028901 met825 15.87878788 0.014419562 0.991700256 0.551847125 1.188364184 1.218756091 1.109482065 0.685773258 16.17112639 15.78536055 16.44531923 16.1198131 16.44521552 14.88651248 1 0 1 0 1 3 15.93644418 1.014726134 0.048467697 0 0 1 1 C12H22O3 4.20950384 black 0.28438212 0.272986053 0.213048138 -0.067453127 0.325954198 -0.996562187 -0.1493949 -0.038684753 0.043171856 0.260080255 0.165180327 0.329135118 0.015541509 0.370710996 0.263581064 0.148099125 -0.088215518 -0.967098111 18419 1 24 7191 24.138 73.032982 -1230 " 9,10-Dimethylbicyclo[4.4.0]dec-5-ene-1,7-dione" C12H16O2 571 690 47.90% w9n11 160572 " 1,7-dibromo-p-menth-4(8)-ene" C10H16Br2 542 762 13.60% w9n11 447006 " 8-Methylspiro[4.5]dec-7-en-1,4-dione" C11H14O2 537 709 10.90% w9n11 126518 met_317 10641 6809 6914 2642 3332 500 500 500 500 2746 500 2138 500 2409 500 2593 655 1717 13.37734612 12.73322722 12.75530489 11.36741475 11.70217269 8.965784285 8.965784285 8.965784285 8.965784285 11.42311591 8.965784285 11.06204614 8.965784285 11.23421868 8.965784285 11.34040649 9.355351096 10.74567432 met317 11.01298701 0.087975881 -0.537785516 -0.2206324 -0.907767027 -0.693415138 -0.485659592 -0.530894812 10.67845724 12.95529274 8.965784285 10.48364878 9.721929083 10.4804773 0 1 1 1 1 4 10.52142644 1.014924859 0.137896733 0 0 0 0 C12H16O2 3.025643467 black 0.467396085 0.461667402 0.303116543 -1.031289174 -1.021077498 -0.050562811 0.474962142 0.520101406 0.333930861 0.645464494 0.504645657 0.518792998 0.466765187 0.54370275 0.546580373 0.322037394 0.219286622 0.146035991 36497 1 25 4471 15.012 93.069717 -168 Z-?-ocimene C10H16 881 929 21.50% w9n11 45233 .DELTA.3-Carene C10H16 870 925 14.70% 13466-78-9 w9n11 45154 (+-)-trans-1-(1-Methylethenyl)-2-(2-methyl-1-propenyl)-cyclopropane C10H16 864 902 11.60% 80082-35-5 w9n11 44744 met_840 66777 60909 24747 62148 67443 76611 76735 82146 136439 43126 62162 76035 76173 82528 83643 27243 28692 40204 16.02706366 15.8943678 14.59496602 15.92342034 16.04138109 16.22526393 16.22759714 16.32590271 17.05789656 15.39627029 15.9237453 16.21437604 16.2169921 16.33259606 16.35195719 14.73359796 14.80836092 15.29505143 met840 16.1038961 0.013207047 0.961612151 0.475699516 1.213783298 1.177805086 1.031450342 0.702006191 16.06335512 15.50546583 16.53713214 15.84479721 16.30051511 14.9456701 1 0 1 0 1 3 15.82671608 1.014951873 0.048467697 0 0 1 1 C10H16 6.19968805 black 0.861490022 0.908905944 0.587868411 1.204024652 1.301483154 1.30361481 1.412454267 1.44877062 1.628768409 1.095805971 1.278004659 1.471705066 1.393800953 1.468393108 1.45393689 0.94713757 0.897874068 1.070413224 39683 0.875593 47 5092 17.094999 57.070133 -825 " 1-Propene, 2-methyl-, trimer (CAS)" C12H24 728 757 17.20% 7756-94-7 w9n11 105632 3-Trifluoroacetoxy-6-ethyldecane C14H25F3O2 719 760 12.50% 116436-59-0 mainlib 25132 3-Trifluoroacetoxy-6-ethyldecane C14H25F3O2 719 760 12.50% 116436-59-0 w9n11 414606 met_881 461235 436038 154621 386991 423953 444780 421313 480409 663187 261182 366950 451281 445490 468608 475965 155267 159559 258631 18.81514247 18.73409434 17.23837675 18.56194049 18.69354481 18.76273239 18.68453291 18.87390365 19.3390562 17.99469595 18.48522397 18.78366651 18.76503352 18.83802206 18.86049596 17.24439171 17.28373046 17.98053568 met881 16.03463203 0.013569286 1.688865857 1.230368716 1.894783327 1.895131696 1.762370785 1.40838698 18.67273923 18.26253785 18.96583092 18.42119548 18.82118385 17.50288595 1 0 1 0 1 3 18.39472681 1.015113702 0.048467697 0 0 1 1 C12H24 3.338411017 black -0.570812344 -0.458900059 -0.624512988 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.511733563 45594 1 64 5092 17.094999 57.070133 -1502 " 1-Hexene, 5,5-dimethyl- (CAS)" C8H16 548 758 20.70% 7116-86-1 w9n11 18474 " Heptane, 2,2,6,6-tetramethyl-4-methylene-" C12H24 547 770 19.90% 141-70-8 w9n11 105719 " Heptane, 2,2,6,6-tetramethyl-4-methylene-" C12H24 547 770 19.90% 141-70-8 w9n11 105720 met_997 461235 436038 154621 386991 423953 444780 421313 480409 663187 261182 366950 451281 445490 468608 475965 155267 159559 258631 18.81514247 18.73409434 17.23837675 18.56194049 18.69354481 18.76273239 18.68453291 18.87390365 19.3390562 17.99469595 18.48522397 18.78366651 18.76503352 18.83802206 18.86049596 17.24439171 17.28373046 17.98053568 met997 16.03463203 0.013569286 1.688865857 1.230368716 1.894783327 1.895131696 1.762370785 1.40838698 18.67273923 18.26253785 18.96583092 18.42119548 18.82118385 17.50288595 1 0 1 0 1 3 18.39472681 1.015113702 0.048467697 0 0 1 1 C8H16 3.338411017 black -1.418631617 -1.255579027 -1.266897303 -0.188093249 -0.375067713 -0.996562187 0.009616795 -0.016458014 -0.085927844 0.241932096 -0.365715855 -0.91438692 0.038484952 -0.104471665 -0.049422801 -0.937350513 -0.944790729 -0.967098111 33193 1 21 6461 21.688999 57.070053 -573 1-(dodecycloxy)-4-methoxybutan-2-one C17H34O3 718 896 41.90% 114250-56-5 w9n11 427613 " 2,4,4-Trimethylpentyl 3,5,5-trimethylhexanoate" C17H34O2 674 774 9.07% w9n11 382678 " Octane, 3-ethyl- (CAS)" C10H22 662 776 6.04% 5881-17-4 w9n11 54868 met_797 63546 62007 24640 55126 58746 68853 58561 67769 101695 42238 57588 64680 71653 67975 68761 23991 25042 36725 15.95551369 15.92014347 14.58871464 15.7504453 15.842203 16.0712319 15.83765257 16.04833786 16.63388922 15.3662539 15.8134806 15.98103206 16.12873949 16.05271663 16.06930291 14.55020567 14.61206217 15.16447487 met797 16.46753247 0.011452822 0.912711484 0.470818122 1.111774409 1.115936492 0.995952707 0.654998623 15.88796007 15.48812393 16.17329322 15.72025552 16.08358634 14.7755809 1 0 1 0 1 3 15.64816798 1.015323972 0.048467697 0 0 1 1 C17H34O3 2.631290315 black -0.607123566 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 0.061254164 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.494717148 15855 1 8 15190 50.976002 122.083992 -714 N-Allyl-4-methoxybenzamine C10H13NO 552 811 45.20% w9n11 92696 " 5-(3',4'-Methylenedioxyphenyl)-3-[2'-(3"",4""-methylenedioxyphenyl)ethenyl]-2-isoxazoline" C19H15NO5 547 615 36.40% w9n11 558411 " Chlorogenic acid [3-[[3-(3,4-dihydroxyphenyl)-1-oxo-2-propenyl]oxy]-1,4,5-trihydroxycyclohexanecarboxylic acid]" C16H18O9 507 507 8.44% w9n11 594507 met_260 500 500 500 500 500 739 500 500 500 500 500 500 500 500 500 831 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.529430554 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.698704667 8.965784285 8.965784285 met260 10.1991342 0.116512672 -0.964201031 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.881904186 9.153666374 8.965784285 8.965784285 8.965784285 8.965784285 9.210091079 1 1 1 1 0 4 9.014645643 1.015421652 0.165313791 0 0 0 0 C10H13NO 2.394930697 black -1.418631617 -1.255579027 -1.266897303 -0.362168189 -1.021077498 -0.996562187 -0.661293145 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.770292129 -0.706562522 41286 1 11 5609 18.830002 97.10112 -234 1-Acetyl-2-(butanoyl)ethylene C8H12O2 830 888 73.10% w9n11 50444 " 5-Hydroxymethyl-1,3-imidazole" C4H6N2O 783 924 15.30% w9n11 8775 1-Acetyl-2-(propanoyl)ethylene C7H10O2 748 790 3.83% w9n11 31053 met_915 72725 68264 23667 66105 68151 68683 69358 80827 115646 46542 63827 78907 81455 78146 81627 24116 27116 37097 16.15016377 16.05883733 14.53058922 16.01247178 16.05644721 16.06766544 16.08177468 16.30254968 16.81935584 15.50624559 15.96187922 16.26786567 16.31371564 16.25388441 16.31675882 14.55770301 14.72685676 15.1790149 met915 15.77489177 0.015014592 0.956720807 0.495780788 1.175731981 1.176063282 1.05056141 0.667586516 16.04552814 15.57986344 16.40122673 15.91199683 16.29478629 14.82119156 1 0 1 0 1 3 15.80181297 1.015423241 0.048467697 0 0 1 1 C8H12O2 5.156723828 black -0.029386544 0.028103824 0.044168925 0.103932922 0.143107702 0.184944389 0.240307257 0.273388467 0.269321411 0.829946855 0.244515084 0.33623724 0.198972254 0.214001352 0.184230636 0.380786293 0.177497192 0.167265811 37438 1 30 8548 28.690998 97.101112 -285 " (1R,2S)-1-Methylcyclohexene oxide" C7H12O 783 899 74.30% w9n11 18329 4-Octen-3-one C8H14O 729 824 14.60% 14129-48-7 replib 14759 4-Octen-3-one C8H14O 729 824 14.60% 14129-48-7 w9n11 31300 met_852 153119 149033 72274 136522 160869 132986 137864 143528 163591 99284 143263 146473 143488 140379 152006 68113 65451 92649 17.22429379 17.18527229 16.14118912 17.05877393 17.29552682 17.02091485 17.07288625 17.13097269 17.31973385 16.59927362 17.12830653 17.16027523 17.13057056 17.09896761 17.21376875 16.05564256 15.99812761 16.49948778 met852 16.91774892 0.00959033 1.257704523 0.844107998 1.393127468 1.418844148 1.348159101 1.044275504 17.12507186 16.85025173 17.17453093 16.96261846 17.14776897 16.18441932 1 0 1 0 1 3 16.86391788 1.015485961 0.048467697 0 0 1 1 C7H12O 3.384375545 black 0.661124548 0.765711641 0.665674601 1.01708239 1.077885146 1.050736743 1.181355315 1.208833527 1.239818216 0.984979752 1.160434493 1.2352728 1.130834877 1.230418579 1.26178713 0.9856604 0.968565789 1.031828029 36498 1 47 4745 15.931 97.101204 -520 " 2-Pentene, 3,4,4-trimethyl-" C8H16 784 828 18.20% 598-96-9 replib 5253 " 2-Pentene, 3,4,4-trimethyl-" C8H16 784 827 18.20% 598-96-9 w9n11 18567 " 2-Pentene, 3,4,4-trimethyl- (CAS)" C8H16 784 827 18.20% 598-96-9 w9n11 18569 met_841 643637 592191 255232 522237 615677 680463 571110 660492 895521 350899 478760 638664 604837 656966 665719 259590 253595 385426 19.29588774 19.17570304 17.96144969 18.99434515 19.23181415 19.37615719 19.12340912 19.33318156 19.77236774 18.42069631 18.8689431 19.28469761 19.20618687 19.32545918 19.34455382 17.98587528 17.95216678 18.55609437 met841 15.82683983 0.01471419 1.835988854 1.380895849 2.019198808 2.029171109 1.886516507 1.59129151 19.20077216 18.81101349 19.40965281 18.85811234 19.29206662 18.16471214 1 0 1 0 1 3 18.90711148 1.015531758 0.048467697 0 0 1 1 C8H16 6.095110414 black -1.418631617 -0.847567583 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 16857 1 162 11986 40.226002 179.106033 -1618 4-Quinylidenemalononitrile C13H7N3 461 666 38.50% w9n11 195572 " MIXTURE OF (E,E)-1,10-DIHYDROXY[2.2]METACYCLOPHANE AND (A,E)-1,10-DIHYDROXY[2.2]METACYCLOPHANE" C16H16O2 443 473 19.90% 55894-62-7 w9n11 296641 " 1,1-(Ethylenedioxy)-3-hydroxy-6-methoxyindan" C12H14O4 417 680 5.95% w9n11 242563 met_287 15929 12906 9722 6762 6328 4120 2952 4908 4024 5531 2970 500 4953 2847 10391 6163 4042 6676 13.95936808 13.65575431 13.24703742 12.7232343 12.62753388 12.00842862 11.52747701 12.26091953 11.97441459 12.43332463 11.53624722 8.965784285 12.27408691 11.47522678 13.34304688 12.58941708 11.98085361 12.70476824 met287 5.142857143 0.525625688 -0.044172193 -0.039237701 -0.080154024 0.057331303 -0.353092337 0.005894873 12.4530656 13.62071994 11.92093704 10.97845204 12.36412019 12.42501297 0 1 1 1 1 4 12.26184844 1.015594481 0.558606123 0 0 0 0 C13H7N3 4.452494011 black -0.29627189 -0.402988066 -0.46479304 -0.524194039 -0.601078012 -0.480264002 -0.395636789 -0.899620229 -0.447629247 -0.307058805 -0.89416719 -0.282382467 -0.912222436 -0.460442017 -0.914764625 -0.937350513 -0.628687202 -0.967098111 47804 1 13 5836 19.591999 344.992706 -328 " 5,5'-Bis[(trimethylsilyl)ethynyl]-2,2'-bithiazole" C16H20N2S2Si2 832 883 38.10% w9n11 606718 " 2,3-Dinitro1,4-bis(trimethylsilanylethynyl)benzene" C16H20N2O4Si2 813 813 18.50% w9n11 606716 rac-1-(2-Methyl-1-naphthyl)-3-(2-pyridyl)isoquinoline C25H18N2 809 809 15.60% w9n11 580021 met_1075 500 3185 4919 4408 3721 6744 5831 5121 4842 2940 5500 5908 6242 3570 4288 5537 6422 6348 8.965784285 11.63707766 12.26414934 12.10590851 11.86147468 12.71938882 12.50952761 12.32220984 12.24138736 11.52160044 12.4252159 12.52845411 12.60779264 11.80170836 12.06608919 12.43488881 12.64880695 12.63208641 met1075 9.281385281 0.158360603 -0.107298044 -0.770849662 0.043483058 -0.001541343 -0.01474873 0.046375573 12.228924 10.95567043 12.35770827 12.15842348 12.15853006 12.57192739 1 0 1 1 0 3 12.04045193 1.015653239 0.197886007 0 0 0 0 C16H20N2S2Si2 17.60885686 black -1.418631617 -0.540909733 -0.353007637 -0.156216602 -0.210167393 0.044489863 0.080796676 0.036830296 0.012822202 -0.224911587 0.067646965 0.113018431 0.116707081 -0.090961964 -0.030369147 0.025995223 0.071680258 0.041451238 31026 1 15 1083 3.645 58.041573 -122 AZETIDINE-D1 C3H6DN 910 936 17.00% 24847-27-6 w9n11 657 Propanal (CAS) C3H6O 907 950 15.10% 123-38-6 w9n11 670 Pentanal C5H10O 906 907 14.50% 110-62-3 w9n11 5008 met_732 501175 693894 696233 759535 264638 271795 325997 170775 213900 167694 241230 203199 165785 195559 430244 386820 375780 512858 18.93495493 19.40435577 19.40921067 19.53475692 18.01366071 18.05215939 18.31449916 17.38173727 17.70657696 17.35547155 17.88004981 17.63253378 17.33895395 17.57724441 18.71479555 18.56130286 18.51952876 18.9681999 met732 10.06060606 0.12212286 1.650075415 1.501691829 1.570110638 1.626790274 1.534977206 1.734538834 18.53352567 19.24950712 17.8009378 17.62268504 17.87699797 18.68301051 0 1 1 1 0 3 18.24662769 1.015723343 0.170155758 0 0 0 0 C3H6DN 15.92361399 black 0.607640415 0.519830406 0.590216367 1.574532401 1.562493061 1.539658555 1.540331795 1.401536274 1.386032718 -0.952450498 0.341384429 -0.91438692 1.202524745 1.248798234 1.102550452 -0.937350513 -0.944790729 -0.967098111 39860 1 34 5213 17.501001 97.101219 -733 " 3-Heptene, 2,2,4,6,6-pentamethyl-" C12H24 742 745 33.10% 123-48-8 mainlib 26136 " 3-Heptene, 2,2,4,6,6-pentamethyl-" C12H24 742 745 33.10% 123-48-8 w9n11 105717 " 3-Hexene, 2,2-dimethyl-, (E)- (CAS)" C8H16 737 873 26.70% 690-93-7 w9n11 18509 met_889 136825 131155 45229 112585 132440 132250 130525 137932 197203 87167 110073 145609 145682 144165 144965 49622 46687 65819 17.06197233 17.00091328 15.46496048 16.7806551 17.01497939 17.0129082 16.99396663 17.07359767 17.58932197 16.41149444 16.74810111 17.15174 17.15246311 17.13736143 17.1453451 15.59869226 15.51073327 16.00621649 met889 16.1038961 0.013207047 1.204941241 0.75023291 1.405190183 1.418059709 1.294285143 0.911909129 16.9361809 16.50928203 17.21896209 16.77044518 17.14505654 15.70521401 1 0 1 0 1 3 16.66979197 1.015980339 0.048467697 0 0 1 1 C12H24 5.548323722 black 0.733321047 0.708505813 0.484511751 0.998440609 1.115196983 1.034649588 1.273432931 1.23142415 1.447575923 1.067253928 1.100669957 1.346909328 1.335558435 1.340937458 1.313300003 0.806445098 0.761603558 0.840671556 14872 1 17 9796 32.878002 104.060524 -544 5-Methyl-2-phenyl-2-hexenal C13H16O 652 742 37.70% 21834-92-4 w9n11 151378 (E)-?-ETHOXY-?-PHENYLACRYLONITRILE C11H11NO 648 849 31.80% w9n11 115621 5-Methyl-2-phenyl-2-hexenal C13H16O 608 633 37.70% 21834-92-4 mainlib 97290 met_248 500 500 500 2502 500 500 2307 500 1589 500 1594 500 500 500 1613 2085 500 500 8.965784285 8.965784285 8.965784285 11.28886607 8.965784285 8.965784285 11.17180229 8.965784285 10.63390341 8.965784285 10.63843591 8.965784285 8.965784285 8.965784285 10.65553072 11.02583167 8.965784285 8.965784285 met248 14.3030303 0.026428369 -0.800515062 -1.313702649 -0.544178511 -0.748992197 -0.765320964 -0.759059599 9.740144881 8.965784285 10.25716333 9.523334828 9.529033097 9.652466746 1 0 1 1 1 4 9.585556457 1.016127225 0.063663004 0 0 1 1 C13H16O 3.165050115 black -1.418631617 -1.255579027 -0.089362381 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 39676 1 30 4579 15.374 69.069885 -709 " Cyclohexane, 1-ethyl-1,4-dimethyl-, cis-" C10H20 760 767 17.20% 62238-30-6 w9n11 51455 " Cyclohexane, 1-ethyl-1,4-dimethyl-, trans-" C10H20 760 767 17.20% 62238-32-8 w9n11 51458 " Cyclohexane, 1-ethyl-1,4-dimethyl-, cis-" C10H20 760 767 17.20% 62238-30-6 mainlib 36031 met_879 173972 157010 60586 144271 168321 168234 155567 190084 296262 94906 130737 171787 169366 181637 181321 62833 63125 95530 17.4084956 17.26049692 15.88669684 17.13842181 17.36085566 17.36010978 17.24717653 17.53627758 18.17651407 16.53421168 16.99630797 17.39026134 17.36978476 17.47069859 17.4681865 15.93923484 15.94592386 16.54366624 met879 16.27705628 0.012341675 1.302559635 0.844310353 1.526495981 1.501000435 1.351860404 1.032748727 17.28646241 16.85189645 17.65332272 16.97359366 17.43622328 16.14294165 1 0 1 0 1 3 17.01159555 1.016157618 0.048467697 0 0 1 1 C10H20 4.492642448 black -0.520226613 -1.255579027 -0.477348831 -0.116722191 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.278708019 -0.944790729 -0.967098111 39867 1 40 5586 18.753 83.085617 -1032 " 3-Hexene, 2,3-dimethyl-" C8H16 690 759 12.20% 7145-23-5 w9n11 18510 " 3-Hexene, 2,3-dimethyl-" C8H16 690 759 12.20% 7145-23-5 mainlib 20794 " 3-Hexene, 2,3-dimethyl-" C8H16 682 749 12.20% 7145-23-5 replib 5162 met_890 334255 322640 107064 287814 309312 320346 315481 354388 498403 192362 293238 341939 357718 350589 356947 105812 105521 149338 18.35058962 18.29956579 16.70811393 18.13477724 18.23870328 18.28927145 18.2671936 18.43497023 18.92695323 17.55346431 18.16171255 18.38337945 18.44846319 18.41942121 18.44535035 16.69114373 16.68717062 17.18822179 met890 15.79220779 0.01491381 1.562956994 1.099774758 1.776264159 1.785939375 1.652043811 1.22964324 18.22091732 17.78608978 18.54303902 18.0328521 18.43774492 16.85551204 1 0 1 0 1 3 17.93104757 1.016165801 0.048467697 0 0 1 1 C8H16 4.430524023 black 0.822732597 0.894113712 0.533852421 1.146516101 1.23302179 1.235285832 1.358706383 1.362478534 1.494385631 1.167046183 1.26952422 1.446285026 1.400654049 1.43498159 1.418543488 0.904561017 0.861538299 0.96962807 37485 1 45 4881 16.386999 97.101257 -359 " 2-Pentene, 2,4,4-trimethyl-" C8H16 831 893 21.60% 107-40-4 w9n11 18559 " 2-Pentene, 2,4,4-trimethyl-" C8H16 831 893 21.60% 107-40-4 mainlib 69824 " 2-Pentene, 2,4,4-trimethyl- (CAS)" C8H16 826 885 21.60% 107-40-4 w9n11 18560 met_854 782000 745443 272397 616634 773215 823137 731945 778401 1.06E+06 461821 609881 827735 801446 800949 819802 288721 280479 388285 19.57680908 19.50773852 18.05535129 19.23405491 19.5605101 19.65077304 19.48137572 19.57015404 20.01563283 18.81697425 19.21816825 19.65880944 19.61224579 19.61135086 19.64491598 18.13931652 18.09753323 18.56675645 met854 15.86147186 0.014517136 1.914326549 1.445102569 2.097704414 2.123225207 1.992444861 1.6198455 19.48177935 19.04663296 19.6890542 19.23131731 19.62283754 18.26786873 1 0 1 0 1 3 19.17154215 1.016182172 0.048467697 0 0 1 1 C8H16 5.925505762 black 0.86766998 0.943436532 0.721217482 1.224020729 1.311586385 1.237506455 1.381195739 1.378486296 1.419700369 1.220499427 1.375231458 1.448746419 1.394469031 1.42400134 1.438062074 1.031452874 0.996053412 1.105320227 33173 1 20 5041 16.924 57.070011 -625 " Undecane, 3-methyl- (CAS)" C12H26 761 939 15.70% 1002-43-3 w9n11 110407 " Butane, 1-butoxy-2-methyl- (CAS)" C9H20O 747 857 9.83% 62238-03-3 w9n11 58021 " HEPTANE, 2,2,3,4,6,6-HEXAMETHYLC13H28?" MF: 742 753 7.92% 62108-32-1 w9n11 142742 met_796 108385 102092 39474 92431 104095 105037 99608 116160 158431 62650 86070 110251 108020 112562 113205 39815 41685 61702 16.72580558 16.63951029 15.2686151 16.49608917 16.66754125 16.68053809 16.603974 16.82575383 17.27349513 15.93502689 16.39322285 16.75043222 16.72093893 16.78036034 16.78857815 15.28102444 15.34724071 15.91302963 met796 16.27705628 0.012341675 1.115347937 0.668847658 1.315930721 1.309465269 1.177609693 0.858918945 16.61472284 16.21131033 16.90107432 16.35956065 16.76329247 15.51376493 1 0 1 0 1 3 16.34980054 1.016203396 0.048467697 0 0 1 1 C12H26 3.372134897 black 0.27726257 0.41672244 0.437507516 0.244878869 0.209333132 0.299541942 0.242120876 0.255484044 0.348805277 0.551397105 0.41544761 0.436365666 0.38870735 0.521706331 0.607875146 0.822586934 0.613038348 1.078694045 46676 1 48 13011 43.664997 260.119385 -184 " 2,2'-dimethyl-3,3'-bi-indolyl" C18H16N2 637 722 94.80% 1089-82-3 w9n11 353649 Methyl 3-acetoxy-6-chloro-2-methoxypentafulvene-1-carboxylate C11H11ClO5 423 556 0.94% w9n11 345491 " N,N'-Dimethyl-2,2'-biindolyl" C18H16N2 411 742 0.63% 75833-65-7 w9n11 353640 met_1017 17624 500 10032 9075 6760 7416 4428 5152 4398 18276 7249 4223 9222 5534 5535 14988 9786 10602 14.10525378 8.965784285 13.29232163 13.14768193 12.72280753 12.85642553 12.11243951 12.33091688 12.10263189 14.15766273 12.82356627 12.04405253 13.17086395 12.43410693 12.4343676 13.87152026 13.25650357 13.37204883 met1017 14.06060606 0.028966439 0.082545421 -0.439839455 -0.006239324 0.146789434 0.225731842 0.303113238 12.90897166 12.1211199 12.18199609 13.00842718 12.67977949 13.50002422 1 1 0 1 0 3 12.69826938 1.016592992 0.067236874 0 0 1 1 C18H16N2 5.957160263 black 0.004188967 -1.255579027 -0.068128305 0.134099092 0.031040548 0.082496623 -0.032359671 0.039259579 -0.025617879 0.525470198 0.178398981 -0.026673653 0.275784335 0.089897718 0.074686249 0.424937595 0.239397385 0.245004733 36493 1 63 3503 11.764 93.069901 -246 " ?-PINENE, (-)-" C10H16 866 882 11.90% 80-56-8 w9n11 45077 cis-Ocimene C10H16 860 877 9.33% 10/8/6874 w9n11 44666 " 1,3,6-Octatriene, 3,7-dimethyl-, (E)- (CAS)" C10H16 860 876 9.33% 3779-61-1 w9n11 44648 met_838 1.01E+06 830201 347887 811053 924624 914956 902554 977300 1.51E+06 459052 671716 944287 931087 985747 971469 337746 309742 499830 19.94592386 19.66310114 18.40825924 19.62943667 19.81850728 19.80334284 19.78365373 19.89844197 20.52611712 18.80829806 19.35749187 19.84886588 19.82855645 19.91085789 19.88980843 18.36557916 18.2407075 18.93107797 met838 15.93073593 0.014130604 1.9892423 1.525613609 2.204088984 2.195433772 2.022803039 1.68736743 19.75042893 19.33909475 20.06940427 19.3382186 19.87640759 18.51245487 1 0 1 0 1 3 19.42711602 1.016642353 0.048467697 0 0 1 1 C10H16 7.91141627 black 0.214788449 0.337263102 0.343592129 0.584508599 0.539556388 0.532309138 1.023684289 0.912122457 0.911540652 -0.952450498 -0.89416719 0.024349642 0.692709181 0.777083424 0.82068338 0.446252109 0.389951142 0.380305099 39675 1 35 4537 15.233 97.101166 -394 " 3-tert-butyl-2,4,4-trimethyl-2-pentene" C12H24 798 927 60.80% 2437-52-7 w9n11 105702 " 4-Hydroxy-3,4-dimethyl-2-cyclohexen-1-one" C8H12O2 768 874 16.90% w9n11 50487 " 3-Hexene, 2,2-dimethyl-, (E)- (CAS)" C8H16 755 897 10.90% 690-93-7 w9n11 18509 met_878 160561 149938 55668 136992 160177 159683 150297 171896 273986 91180 125854 167819 165803 177026 173476 57938 57634 88131 17.29276198 17.19400654 15.76456063 17.06373212 17.28930748 17.2848512 17.19745669 17.39117645 18.06374265 16.47642979 16.94139154 17.35654654 17.33911059 17.43360174 17.40437656 15.82222226 15.81463253 16.42736195 met878 16.17316017 0.012854115 1.281985219 0.816420602 1.497864788 1.488507841 1.338047362 0.99917468 17.21263027 16.75044305 17.55079193 16.92478929 17.39236296 16.02140558 1 0 1 0 1 3 16.92795856 1.016816659 0.048467697 0 0 1 1 C12H24 6.374395457 black 0.005591558 0.082346156 0.197916589 -0.051605983 -1.021077498 -0.996562187 -0.401975739 -0.211826246 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.838492502 -0.967098111 28537 1 107 12964 43.507 85.028694 -740 " N-[3-(Ethoxycarbonyl)-2-hydroxy-5-methyl-4-(methoxycarbonyl)-2-(trifluoromethyl)-2,3-dihydro-1H-pyrrolyl]urea" C12H16F3N3O6 528 801 64.20% w9n11 596858 " 1,1,3,3,5,5,7,7,9,9,11,11-dodecamethylhexasiloxane" C12H38O5Si6 456 799 8.94% 995-82-4 w9n11 714321 " 5,6,8,9-TETRAMETHOXY-2-METHYLPEPERO(3,4,5-JK)-9,10-DIHYDROPHENANTHRACENE" C21H25NO4 456 641 8.94% 74199-94-3 w9n11 597788 met_604 122867 108609 83964 8782 6809 5349 500 4870 4576 6729 4199 500 5079 500 4060 7213 5001 5320 16.90673796 16.72878413 16.35748328 13.10033382 12.73322722 12.38505349 8.965784285 12.24970606 12.15987134 12.71617641 12.03583007 8.965784285 12.31032876 8.965784285 11.98726401 12.81638371 12.28800089 12.37721053 met604 10.3030303 0.112457223 0.035541908 0.794071078 -0.307402117 -0.307398128 -0.279954349 0.025124687 12.73953818 16.66433512 11.12512056 11.23926359 11.08779235 12.49386504 0 1 1 1 1 4 12.52207533 1.017366358 0.161248187 0 0 0 0 C12H16F3N3O6 1.954368125 black -1.418631617 -0.251180004 -1.006975295 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 16582 1 57 10768 36.139 55.054398 -1103 " Cyclopentane, hexyl-" C11H22 655 745 19.20% 4457-00-5 replib 8452 " Cyclopentane, hexyl-" C11H22 655 745 19.20% 4457-00-5 w9n11 77136 1-Tridecanol (CAS) C13H28O 632 817 7.01% 112-70-9 w9n11 182889 met_283 69927 73674 69388 26139 30813 13108 14763 16479 14571 8402 19316 5768 12124 10869 15369 18091 14512 15456 16.09356199 16.16886795 16.08239856 14.67391633 14.91125153 13.67815996 13.8496983 14.00834108 13.83081227 13.03651707 14.23750875 12.49385545 13.56557814 13.40793159 13.90773568 14.14298454 13.82495874 13.91587938 met283 9.783549784 0.134068155 0.50457243 0.64369172 0.474370583 0.416893367 0.293626084 0.43040356 14.42110927 16.11494284 13.89628388 13.25596042 13.6270818 13.96127422 0 1 1 1 1 4 14.17110863 1.017641572 0.181889713 0 0 0 0 C11H22 1.52340679 black 0.806355373 0.56819445 0.835448024 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 44511 1 13 6950 23.329 179.929886 -201 " 3,4,5-trichlorocyclohepta-2,4,6-trien-1-one" C7H3Cl3O 639 725 58.30% w9n11 201891 Arsenic trichloride AsCl3 601 721 14.00% 7784-34-1 mainlib 133603 Arsenic trichloride AsCl3 601 721 14.00% 7784-34-1 w9n11 129001 met_973 500 500 500 500 500 1370 500 500 500 1123 500 500 500 4843 644 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.41996018 8.965784285 8.965784285 8.965784285 10.13314221 8.965784285 8.965784285 8.965784285 12.24168529 9.330916878 8.965784285 8.965784285 8.965784285 met973 12.81385281 0.046089081 -0.881872372 -1.313702649 -0.907767027 -0.562653998 -0.809568123 -0.949746451 9.450509582 8.965784285 8.965784285 9.354903594 10.17946215 8.965784285 1 1 1 0 1 4 9.28634372 1.017678202 0.090672529 0 0 1 1 C7H3Cl3O 7.71271319 black 1.358326367 1.472969712 1.495261752 0.662759597 0.816255782 0.489203696 0.655911947 0.848900947 0.919126153 0.815698868 0.982867473 0.513367345 0.669579501 0.888501457 1.147383407 0.827862033 0.592423983 0.786061344 39996 1 40 5338 17.921 83.085602 -1381 " 3-Decene, 2,2-dimethyl-, (E)-" C12H24 693 716 10.70% 55499-02-0 mainlib 35482 " 3-Decene, 2,2-dimethyl-, (E)-" C12H24 693 716 10.70% 55499-02-0 w9n11 105622 " 2,6,8-trimethyl-trans-4-nonene" C12H24 685 702 7.95% w9n11 105739 met_894 182227 161848 59811 153149 175656 179331 159675 190997 298391 112518 145687 176803 195676 191802 192378 62986 58105 91638 17.47537721 17.30428001 15.86812322 17.22457642 17.42239333 17.45226538 17.28477892 17.54319045 18.1868445 16.77979629 17.15251262 17.43178323 17.57810729 17.54925824 17.5535843 15.94274357 15.82637469 16.48365835 met894 16.69264069 0.010481752 1.324826712 0.85267134 1.531664639 1.536227966 1.393630841 1.016573006 17.36641171 16.88259348 17.67160462 17.12136405 17.56031661 16.08425887 1 0 1 0 1 3 17.06402753 1.017720563 0.048467697 0 0 1 1 C12H24 4.636214609 black -0.460262911 -0.391463104 -0.38691077 -0.34634711 -0.31381665 -0.30057511 -0.307236846 -0.256493368 -0.326814662 0.341605364 -0.229039211 -0.059351573 -0.310384253 -0.271645703 -0.283694111 -0.149610122 -0.944790729 -0.407319578 37216 1 18 5521 18.535 97.101135 -228 " Sulfurous acid, cyclohexylmethyl heptadecyl ester" C24H48O3S 796 805 10.40% mainlib 69852 " Sulfurous acid, cyclohexylmethyl heptadecyl ester" C24H48O3S 796 805 10.40% w9n11 698533 " Sulfurous acid, cyclohexylmethyl octadecyl ester" C25H50O3S 793 800 9.22% mainlib 69853 met_848 73780 69537 22553 65298 68858 74112 69092 79468 110482 45293 60916 77421 77937 78103 78868 27234 27588 40909 16.17094217 16.08549321 14.46103173 15.99475118 16.07133666 16.17741954 16.07623105 16.27808642 16.75345182 15.46700048 15.89453359 16.24043732 16.25002078 16.25309034 16.26715244 14.73312127 14.75175325 15.32013065 met848 16 0.013753968 0.966611264 0.493651194 1.166844397 1.165272371 1.037959675 0.699054033 16.08116913 15.57248904 16.36925643 15.8673238 16.25675452 14.93500173 1 0 1 0 1 3 15.8001651 1.017784879 0.048467697 0 0 1 1 C24H48O3S 5.238798759 black 0.922305272 0.826336863 1.138621301 1.004967788 1.031965243 1.377603857 1.297941898 1.227484898 1.326920403 1.162817213 1.30001297 1.322704544 1.342190177 1.160141475 1.081906662 1.271751178 1.326887212 1.172818783 16031 1 41 9103 30.553001 71.048981 -937 " (4E)-5-chloro-3,4-dimethyl-2,4-heptadiene" C9H15Cl 490 749 54.10% 105949-74-4 w9n11 83362 3-Chloro-4-(endo)-(hydroxy)bicyclo[3.2.1]oct-2-ene C8H11ClO 467 715 19.70% w9n11 82825 " (4Z)-5-chloro-3,4-dimethyl-2,4-heptadiene" C9H19Cl 461 705 15.50% w9n11 90332 met_263 6905 3360 3402 500 500 3552 500 500 500 500 500 500 500 500 2350 500 500 500 12.7534257 11.71424552 11.73216743 8.965784285 8.965784285 11.79441587 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.19844504 8.965784285 8.965784285 8.965784285 met263 8 0.238103306 -0.754805184 -0.463574648 -0.907767027 -0.697368138 -0.920334869 -0.949746451 9.908661479 12.06661288 8.965784285 8.965784285 9.710004537 8.965784285 0 1 1 1 1 4 9.734794054 1.017860411 0.268020751 0 0 0 0 C9H15Cl 2.325433793 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 46165 1 14 2790 9.372 221.084244 165 4-[3'-(Triethylsilyl)propyl]phenol C15H26OSi 948 948 41.00% w9n11 324632 4-(3-Pyridyl)-1(2H)-phthalazinone C13H9N3O 942 942 32.20% w9n11 246641 " Trisiloxane, octamethyl-" C8H24O2Si3 887 887 6.25% 107-51-7 replib 29915 met_1006 25763 25488 11407 20190 28282 21095 24975 24781 38762 10868 13075 23760 22704 27077 23487 11920 9630 17652 14.65301298 14.63753055 13.4776318 14.30135329 14.78759653 14.36461347 14.60819706 14.59694679 15.24235539 13.40779885 13.67452333 14.53624722 14.47065887 14.72478028 14.51957483 13.54109662 13.23332008 14.10754403 met1006 14.80519481 0.021827195 0.5218837 0.133623253 0.731508794 0.685840059 0.473009621 0.337836555 14.48452109 14.25605844 14.81583308 13.87285646 14.57167133 13.62732024 1 0 1 0 1 3 14.22874791 1.017975804 0.05633495 0 0 1 1 C15H26OSi 23.58986812 black 0.155831674 0.261821847 -0.016783762 0.455597891 0.609264748 0.500788462 0.678844736 0.671487186 0.844194461 0.312013863 0.414987712 0.692027287 0.642998584 0.745007449 0.669514145 0.33318129 0.232999015 0.44732936 41177 1 28 5702 19.142 69.069931 -520 " Cyclohexane, 3-ethyl-5-methyl-1-propyl-" C12H24 786 788 16.50% mainlib 34997 " Cyclohexane, 3-ethyl-5-methyl-1-propyl-" C12H24 786 788 16.50% w9n11 105721 3-ETHYL-5-METHYL-1-PROPYL-CYCLOHEXANE C12H24 781 783 13.30% w9n11 105677 met_910 320633 319234 94016 265524 295133 325317 296072 325534 449357 181348 274579 322933 335963 321272 339109 105153 99000 149406 18.29056339 18.28425479 16.52061868 18.01848274 18.17100572 18.31148669 18.17558853 18.31244871 18.77750255 17.46840131 18.06686177 18.30087535 18.35794283 18.29343572 18.37138955 16.68213048 16.5951409 17.18887856 met910 15.6017316 0.016059018 1.547888653 1.075553423 1.742367132 1.758371956 1.627251251 1.220402786 18.16699172 17.69847895 18.4218466 17.94537947 18.3409227 16.82204998 1 0 1 0 1 3 17.84573554 1.018001846 0.049175072 0 0 1 1 C12H24 3.608292289 black 0.614788655 0.634242999 0.358352433 0.972315121 -1.021077498 0.974317805 1.06633909 1.195509574 1.31282005 0.921537691 1.047474928 1.143133028 1.178951259 1.228114447 1.200072166 0.720086756 0.665186003 0.832425359 47893 1 155 12971 43.531002 251.140274 -1558 " 3-FLUORO-1,3-BIS(METHYLAMINO)-5-TRIFLUOROMETHYL-1?4,2,4,6,3?4-THIATRAZAPHOSPHORIN-1-OXIDE" C4H8F4N5OPS 492 770 21.90% 66383-42-4 w9n11 411192 2-[1-(2-Methoxy-1-phenylethyl)-3-phenylaziridin-2-yl]benzothiazole C24H22N2OS 471 688 9.30% w9n11 655004 " 2-[(Bis(trimethylsilyl)methylene]-4-ethoxy-5-methyl-4-cyclopentene-1,3-dione" C15H26O3Si2 469 692 8.58% w9n11 491013 met_1081 62120 45627 29839 26525 19993 13808 5098 8788 7010 21429 12823 8385 11776 10347 12108 28642 20471 28967 15.92277021 15.47760018 14.86491157 14.69506513 14.28720735 13.75321675 12.31571566 13.10131915 12.77519873 14.38727691 13.64644621 13.03359507 13.52356196 13.33692491 13.56367296 14.80584462 14.32129396 14.82212266 met1081 15.34199134 0.017757222 0.455223392 0.453839946 0.146825687 0.373451668 0.418901691 0.620519997 14.24516308 15.42176065 12.73074451 13.68910606 13.47471994 14.64975374 0 1 1 1 0 3 13.99321698 1.018004873 0.050654813 0 0 1 1 C4H8F4N5OPS 5.769227963 black 0.507353699 0.486571391 0.367594748 0.565315344 0.469135595 0.331219238 0.025566987 0.254203603 0.16070647 0.590832196 0.407181525 0.258691353 0.375427541 0.348094657 0.396832807 0.684392845 0.533267023 0.643900124 16001 1 40 9209 30.908001 73.032799 -1558 2-Cyclohexyl-2-(4-acetoxycyclohexyl)propane C17H30O2 506 752 32.50% w9n11 370868 phyllostone C14H19NO3 480 585 9.74% 126262-24-6 w9n11 320657 " Propane, 2-isocyano-2-methyl- (CAS)" C5H9N 457 723 3.55% 7188-38-7 w9n11 3862 met_262 9792 7208 4037 1966 2046 1010 500 710 1056 1708 500 1483 500 1561 864 557 1440 2112 13.25738784 12.8153833 11.97906787 10.94104761 10.99859043 9.980139578 8.965784285 9.471675214 10.04439412 10.73809226 8.965784285 10.53430288 8.965784285 10.60825482 9.754887502 9.121533517 10.4918531 11.04439412 met262 9.038961039 0.171398757 -0.549292307 -0.296067212 -0.761114664 -0.67805487 -0.601389558 -0.604338273 10.63992587 12.68394634 9.493951206 10.07939314 9.77630887 10.21926024 0 1 1 1 1 4 10.45057196 1.018119 0.201296049 0 0 0 0 C17H30O2 2.36290917 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.840236421 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.733823718 -0.944790729 -0.967098111 31794 1 36 4311 14.475 57.070126 -211 " 1-Propene, 2-methyl-, trimer (CAS)" C12H24 848 848 45.60% 7756-94-7 w9n11 105632 " Heptane, 2,2,6,6-tetramethyl-4-methylene-" C12H24 806 809 10.20% 141-70-8 w9n11 105719 " Heptane, 2,2,6,6-tetramethyl-4-methylene-" C12H24 806 809 10.20% 141-70-8 w9n11 105720 met_747 769710 717357 276190 667148 774655 851922 727141 826229 1.18E+06 436756 576771 796453 788719 830751 815143 291422 288109 439110 19.55395547 19.45233174 18.07530156 19.34764732 19.56319441 19.70036182 19.47187562 19.65618217 20.17035543 18.736468 19.1376391 19.6032297 19.58915187 19.6640566 19.63669365 18.15275027 18.1362552 18.74422286 met747 16.03463203 0.013569286 1.929713328 1.43989507 2.11909054 2.125293 1.972000098 1.640924113 19.53706785 19.02719626 19.76613774 19.15911227 19.62996737 18.34440944 1 0 1 0 1 3 19.18536462 1.01833185 0.048467697 0 0 1 1 C12H24 3.942668463 black 0.614547842 0.622259178 0.752764491 0.433053295 0.558134962 0.503152451 0.603642055 0.414436632 0.435826577 0.586749074 0.57178252 0.538752908 0.439392849 0.573917599 0.748985858 0.575128114 0.648997201 0.515649126 10598 1 63 10884 36.528 73.032753 -1374 " Ethane, 1,2-dibromo- (CAS)" C2H4Br2 455 561 18.30% 106-93-4 w9n11 144218 " 4-(Dichloromethyl)-5-hydroxy-2(3H,5H)-furanone" C5H4Cl2O3 451 523 15.50% 125974-07-4 w9n11 134308 " 4-(Dichloromethyl)-5-hydroxy-2(3H,5H)-furanone" C5H4Cl2O3 449 549 15.50% 125974-07-4 w9n11 134307 met_166 13796 19020 4716 4687 4079 500 500 500 500 3585 1961 2225 500 2521 500 3628 500 3519 13.75196241 14.21522963 12.203348 12.19444908 11.99399979 8.965784285 8.965784285 8.965784285 8.965784285 11.8077574 10.93737382 11.11958962 8.965784285 11.2997804 8.965784285 11.82495874 8.965784285 11.7809498 met166 6.528138528 0.366693416 -0.433719935 -0.104876721 -0.907767027 -0.687165138 -0.260912611 -0.426951171 11.05141105 13.39018001 8.965784285 11.28824028 9.743782991 10.85723094 0 1 0 1 1 3 10.8490437 1.018653013 0.397495663 0 0 0 0 C2H4Br2 1.999363584 black 0.332520402 0.450991087 0.446855877 0.385865354 0.48547217 0.580868461 0.71482103 0.70552941 0.677529814 0.311257411 0.520683926 0.484461357 0.611257486 0.742899243 0.717334354 0.497565858 0.50271548 0.696364599 39854 1 35 4972 16.693001 69.069954 -898 " 2,6,8-trimethyl-trans-4-nonene" C12H24 716 724 11.20% w9n11 105739 2-Fluoro-1-iodo-2-methylundecane C12H24FI 708 880 8.33% w9n11 501066 1-Heptadecanol (CAS) C17H36O 703 818 6.71% 1454-85-9 w9n11 342702 met_888 158771 148447 50550 136123 150422 163987 140432 177615 277167 93976 118969 149787 160831 169255 165460 56509 52519 84596 17.2765879 17.17958841 15.62542347 17.05455133 17.19865606 17.32322192 17.09951219 17.4383939 18.08039597 16.52000474 16.86022617 17.19255289 17.29518599 17.36883893 17.33612296 15.78619304 15.68055183 16.36830183 met888 16.69264069 0.010481752 1.276217722 0.800791846 1.494490301 1.471707493 1.318895797 0.978089217 17.1921431 16.69386659 17.53943402 16.8575946 17.33338263 15.94501556 1 0 1 0 1 3 16.87385868 1.018862575 0.048467697 0 0 1 1 C12H24 4.13765949 black 0.287783467 -0.106432947 0.034176612 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.379568115 -0.510023033 -0.104645873 30441 1 144 14209 47.684002 139.14743 -222 " Isodisparinol A ( 5,7-Dihydroxy-6-(2""-hydroxy-3""-methylbut-3""-enyl)-8-(3""'-methyl-1""'-oxobutyl)-4-phenyl-2H-benzopyran-2-one)" C25H26O6 647 778 93.70% w9n11 705624 5.beta-Cholest-7-en-3-one C27H44O 490 653 2.39% w9n11 652130 " 4-(4'-Chlorobenzamido)-3-(4""-chlorophenyl)-1,2,5-thiadiazole" C15H9Cl2N3OS 461 607 0.67% w9n11 584611 met_690 500 203854 500 2423 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 17.63717674 8.965784285 11.24257869 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met690 4.432900433 0.618306107 -0.804814766 -0.540397105 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.724715753 11.85624844 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.543877115 1.018948131 0.643228235 0 0 0 0 C25H26O6 2.918115598 black -1.418631617 -1.255579027 0.177734073 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.391491792 -0.944790729 -0.967098111 12910 1 22 4969 16.683001 83.085564 -897 " (Z)-3-ethyl-2,2,5,5-tetramethyl-3-hexene" C12H24 702 898 28.80% 120362-92-7 w9n11 105705 (trans)-1-Butyl-2-undecylcyclopropane C18H36 673 883 8.15% w9n11 331408 4-isopropyl-3-(2-propenyl)cyclohexan-1-one C12H20O 669 787 6.88% 126377-60-4 w9n11 132202 met_208 108560 96089 36290 95825 101890 106686 94682 122132 176352 65597 86350 101685 115527 120149 115132 36244 33989 56221 16.7281331 16.55208366 15.14728444 16.54811447 16.63665294 16.70301134 16.53080256 16.89808173 17.42809841 16.00134222 16.39790856 16.63374735 16.81787054 16.87446512 16.81292935 15.14545456 15.0527803 15.77882149 met208 16.65800866 0.010625801 1.119374953 0.650059991 1.329983654 1.329880036 1.17311983 0.806974537 16.62925959 16.1425004 16.95232757 16.34433271 16.83508833 15.32568545 1 0 1 0 1 3 16.31998689 1.018950548 0.048467697 0 0 1 1 C12H24 4.980252893 black -0.029361895 0.109569826 -0.395494041 0.342597039 0.39479985 0.398391949 0.51024502 0.569134828 0.698439476 0.322939068 0.545121536 0.541477446 0.567284195 0.604925758 0.590922406 0.148205802 -0.944790729 0.195429103 44481 1 105 11771 39.504002 118.07766 178 " 5-t-Butyl-3,4-dimethoxybenzyl alcohol" C13H20O3 920 933 84.60% w9n11 250068 6-(Pentamethylphenyl)fulvene C17H20 849 952 12.00% w9n11 251500 1-Vinyl-8-methoxy-?-carboline C14H12N2O 795 801 2.35% w9n11 250334 met_972 107560 112650 112053 101306 121374 123018 113022 100693 87567 66584 76376 56393 72508 80683 87446 95209 130517 122703 16.71478213 16.78148779 16.77382175 16.6283601 16.88909988 16.9085099 16.7862441 16.61960387 16.41809967 16.02288792 16.22083174 15.78322847 16.14585256 16.29997711 16.41610477 16.53881034 16.99387821 16.904811 met972 16.48484848 0.011375146 1.169392355 0.819509451 1.235080761 1.174095741 1.076995787 1.217771031 16.80865663 16.75669722 16.60798254 16.00898271 16.28731148 16.81249985 1 1 1 1 0 4 16.49469476 1.019034112 0.048467697 0 0 1 1 C13H20O3 2.989005013 black 2.24697443 2.303213656 2.25349718 1.827140627 1.401308546 2.068083376 1.446545204 1.923498773 2.40190121 2.975769759 2.517301812 1.725995641 1.511883248 1.34088713 2.229484906 1.544756261 1.999632592 2.037939016 39678 1 25 4659 15.643 57.070004 -625 " Cyclopropane, 1-methyl-2-(3-methylpentyl)-" C10H20 762 766 10.00% 62238-07-7 mainlib 2847 " Cyclopropane, 1-methyl-2-(3-methylpentyl)-" C10H20 762 766 10.00% 62238-07-7 w9n11 51386 " 1-Dodecanol, 2-methyl-, (S)- (CAS)" C13H28O 748 786 6.26% 57289-26-6 w9n11 182909 met_880 82887 79967 29038 73238 79418 90667 80968 91851 133559 50129 68441 86764 88254 90291 90648 29548 30852 44065 16.33885823 16.28711715 14.82565447 16.16030477 16.27717841 16.46828993 16.30506422 16.48700781 17.02711767 15.61335783 16.06257322 16.40480895 16.42937405 16.46229457 16.46798757 14.85077286 14.9130764 15.42734558 met880 15.44588745 0.017058262 1.028095155 0.560802974 1.233282401 1.221202729 1.083220743 0.734616587 16.30192437 15.81720995 16.60639657 16.02691333 16.45321873 15.06373161 1 0 1 0 1 3 15.99349404 1.019284737 0.049841391 0 0 1 1 C10H20 3.64827744 black 0.918664764 0.963561889 0.650704405 1.246216562 1.329881095 1.331581249 1.430862428 1.491567302 1.657058212 1.201978887 1.338532342 1.515069984 1.462051124 1.530312693 1.510637487 0.999127277 0.98164579 1.117473114 40449 1 18 5368 18.021 57.070023 -1224 " 2-t-Butyl-2-chloro-3,3-dimethylbutanal" C10H19ClO 645 984 16.80% w9n11 154855 " 2,6-di-tert-butyl-1,3-cyclohexadiene" C14H24 635 832 11.90% 87012-30-4 w9n11 161511 " Dodecane, 3-methyl- (CAS)" C13H28 632 925 10.50% 17312-57-1 w9n11 142606 met_904 58511 55386 19600 50927 55312 55810 54834 65485 83797 33482 47399 58364 59419 59373 58897 18839 20140 30248 15.83642025 15.75723373 14.25856603 15.63614311 15.75530489 15.76823603 15.7427831 15.99887686 16.35461097 15.03109809 15.532569 15.83279114 15.8586367 15.85751939 15.84590653 14.20143477 14.29777606 14.88455213 met904 15.48051948 0.016831188 0.865970428 0.414808172 1.072373072 1.050650046 0.923867299 0.568134163 15.71989468 15.28407334 16.03209031 15.46548608 15.85402088 14.46125432 1 0 1 0 1 3 15.41938498 1.019489084 0.049713917 0 0 1 1 C10H19ClO 3.166862161 black 0.857196691 0.827412259 0.91596328 1.112526333 1.2371554 1.299595378 1.371897707 1.33700086 1.348781924 1.028566661 1.256009349 1.409173428 1.126845103 1.442274882 1.425189393 1.308424618 1.283648368 1.147841628 40185 1 36 4792 16.089001 57.070038 -1785 " Decane, 2,3,4-trimethyl-" C13H28 630 732 3.68% 62238-15-7 mainlib 8897 " Decane, 2,3,4-trimethyl-" C13H28 630 732 3.68% 62238-15-7 w9n11 142702 " Decane, 2,3,4-trimethyl- (CAS)" C13H28 630 732 3.68% 62238-15-7 w9n11 142703 met_901 70622 64682 28301 60068 67549 80069 75059 81121 115751 38250 52589 69983 67081 73007 71205 26898 27515 42700 16.10783006 15.98107667 14.78856541 15.87430901 16.04364679 16.28895617 16.19573745 16.30778782 16.82066513 15.22317213 15.68247344 16.09471689 16.03361658 16.15574718 16.11969093 14.71521128 14.74793071 15.38194845 met901 16.57142857 0.010994322 0.963149911 0.508765717 1.187165184 1.12159169 0.981163161 0.702712958 16.06897066 15.62582405 16.4413968 15.66678749 16.10301823 14.94836348 1 0 1 0 1 3 15.75707801 1.019793813 0.048467697 0 0 1 1 C13H28 3.547146153 black -0.023732679 0.057477749 -1.266897303 0.304995087 0.384516943 0.376695548 0.49500779 0.498099231 0.688562993 -0.952450498 0.386249979 0.556976068 0.600382113 0.592103751 0.58489751 -0.937350513 0.012641363 -0.967098111 44213 1 26 5307 17.816999 55.054497 -632 " Sydnone, 3-cyclohexyl- (CAS)" C8H12N2O2 731 907 34.00% 20600-69-5 w9n11 102946 " 2H-1,2,3-Oxadiazin-5(6H)-one, 3-cyclohexyldihydro-" C9H16N2O2 731 907 34.00% 69597-56-4 w9n11 140400 2-Ethyldimedone C10H16O2 693 750 8.13% 2406-29-3 w9n11 104000 met_963 145542 138229 54402 134642 152846 141439 155130 172574 224291 87524 117022 143856 143550 166102 146151 51111 50119 71959 17.15107602 17.07670079 15.73137207 17.03876899 17.22171927 17.10982045 17.24311819 17.3968556 17.77501221 16.41739105 16.83642025 17.13426587 17.1311938 17.34170992 17.15710017 15.6413462 15.61307001 16.13488752 met963 16.55411255 0.01106949 1.25717578 0.789819305 1.476067485 1.436655027 1.301349945 0.937070484 17.12343624 16.65304963 17.471662 16.79602573 17.2100013 15.79643457 1 0 1 0 1 3 16.78543464 1.020136601 0.048467697 0 0 1 1 C8H12N2O2 3.089998321 black -0.384602456 -0.40983024 -0.362880111 -0.130343498 -0.07247936 -0.026402611 0.13618709 0.169425883 0.453778428 0.122515633 0.088673002 0.159856336 0.17132029 0.190379038 0.185311776 -0.031562982 0.134631423 -0.043636584 41361 1 26 3458 11.613 127.11161 222 2-(1'-Aminoethylidene)-butyrolactone C6H9NO2 865 972 87.50% w9n11 32458 " 2-formyl-2',5,5'-trimethylpyrrolidine-N-oxyl" C8H14NO2 714 860 2.41% 127898-72-0 w9n11 79392 " 2H-Azepin-2-one, hexahydro-1-methyl- (CAS)" C7H13NO 711 980 2.13% 2556-73-2 w9n11 32617 met_916 45120 37749 14172 35474 46518 40947 41372 45918 66624 21543 30760 48235 45386 47601 46954 17330 14041 24454 15.46147945 15.20415081 13.79075575 15.1144744 15.50550145 15.32147014 15.33636708 15.48677219 16.02375435 14.39493155 14.90876788 15.55779275 15.46995972 15.53870426 15.51896045 14.08098403 13.77735807 14.57778285 met916 14.97835498 0.020425734 0.752890388 0.287679099 0.955589193 0.952566469 0.779257696 0.480978969 15.31381533 14.81879533 15.61563121 14.95383073 15.50920814 14.14537498 1 0 1 0 1 3 15.00856808 1.020338199 0.053741495 0 0 1 1 C6H9NO2 10.94563076 black 0.637046767 0.703214541 0.418151801 1.005971981 0.704138298 1.140639247 1.138185135 1.171270411 1.296421982 0.913056068 1.057898607 1.217177221 1.192461747 1.241887214 1.219817116 0.748413187 0.747490006 0.865136139 39508 1 32 4748 15.941 69.069977 -1210 1-DEUTERIO-TRANS-8-METHYLHYDRINDAN-2-ONE C10H15DO 656 807 18.30% 20379-99-1 w9n11 72257 " 1,3-Di-t-butyl-2-methyleneaziridine" C11H21N 638 718 9.41% w9n11 102125 7-DEUTERIO-TRANS-8-METHYLHYDRINDAN-2-ONE C10H15DO 627 774 6.45% 17428-83-0 w9n11 72259 met_875 129120 110614 47409 100372 114803 130809 101527 130171 170689 64408 83400 110120 110586 123391 124799 46809 46120 70334 16.97835296 16.75517447 15.53287334 16.61499734 16.80880082 16.99710228 16.63150392 16.99004855 17.38101056 15.97495227 16.34775976 16.74871699 16.75480923 16.91287764 16.92924685 15.51449832 15.49310489 16.10193465 met875 16.5021645 0.011297979 1.168845695 0.726874021 1.343753783 1.338663545 1.177019885 0.91127095 16.80696681 16.42213359 17.00085434 16.35714301 16.86564457 15.70317929 1 0 1 0 1 3 16.46979096 1.020472382 0.048467697 0 0 1 1 C10H15DO 4.33285095 black -0.836063023 -0.720312478 -0.801199191 -1.031289174 -1.021077498 -0.996562187 -0.537169149 -0.899620229 -0.894633495 -0.781577643 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.764887802 -0.944790729 -0.557628081 24014 1 71 13009 43.658001 237.145523 -1296 " 5-(2-Furyl)-3-(3-(phenylsydnon-4-yl)-1H-[1,2,4]triazole" C14H9N5O3 600 814 30.50% w9n11 450667 " Botry-1(10),5(9)-dien-15-ol" C15H24O2 591 903 22.10% w9n11 284587 " (2S / 2R)-2-Phenyl-2'-(p-methoxyphenyl)-(octahydro)-pyrano[2,3-c]quinoline" C19H21NO2 585 783 17.40% w9n11 451973 met_461 40437 36905 22713 17365 18019 7393 7782 4854 4660 14000 5985 2708 7336 10716 8687 16281 13584 18339 15.30338835 15.17152867 14.47123065 14.08389479 14.13723133 12.8519442 12.92592526 12.24495839 12.18611424 13.77313921 12.54713553 11.40301202 12.84077792 13.38747887 13.08464232 13.99090169 13.72962074 14.16262735 met461 10.5974026 0.101645063 0.30112925 0.33302834 0.070747389 0.268422041 0.102006057 0.430181055 13.69102344 14.98204922 12.45233263 12.57442892 13.1042997 13.96104993 0 1 1 1 0 3 13.41483208 1.020588506 0.15031821 0 0 0 0 C14H9N5O3 5.431891465 black -0.587806431 -0.774035197 -0.613604046 -0.652738764 -0.611497258 1.620865454 -0.766208438 -0.899620229 -0.733645815 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 26931 1 270 13009 43.658001 237.145523 -566 " 2-[(Z)-4-Chloro-2,3-dimethyl-2-butenyl]-4-methyl-2H-1,4-benzothiazin-3(4H)-one" C15H18ClNOS 486 759 82.20% w9n11 450938 2-(p-Methoxyphenyl)-4-(p-chlorophenyl)pyridine C18H14ClNO 388 554 6.33% w9n11 451537 " 9,10-epoxy-7,8,9,10-tetrahydro-6-hydroxy-4-methoxy-5,12-naphthacenedione" C19H14O5 355 448 1.65% 84810-72-0 w9n11 522888 met_552 40437 36905 22713 17365 18019 7393 7782 4854 4660 14000 5985 2708 7336 10716 8687 16281 13584 18339 15.30338835 15.17152867 14.47123065 14.08389479 14.13723133 12.8519442 12.92592526 12.24495839 12.18611424 13.77313921 12.54713553 11.40301202 12.84077792 13.38747887 13.08464232 13.99090169 13.72962074 14.16262735 met552 10.5974026 0.101645063 0.30112925 0.33302834 0.070747389 0.268422041 0.102006057 0.430181055 13.69102344 14.98204922 12.45233263 12.57442892 13.1042997 13.96104993 0 1 1 1 0 3 13.41483208 1.020588506 0.15031821 0 0 0 0 C15H18ClNOS 5.431891465 black 1.213804172 1.141820884 1.597068928 1.674295622 1.560885173 1.760810287 2.024460411 1.964193564 1.988629031 0.969421917 1.962477573 1.954576034 1.966255037 1.964119426 1.904603194 1.035351117 1.557692363 1.603682287 36496 1 40 4070 13.666 93.069801 -407 Sabinene C10H16 817 853 16.70% 3387-41-5 w9n11 45063 .DELTA.3-Carene C10H16 810 857 12.80% 13466-78-9 w9n11 45155 ?-Terpinene C10H16 799 851 8.76% 99-84-3 w9n11 44943 met_839 150768 136279 51773 129898 156896 156877 148755 170911 276017 73285 112425 154783 143253 156325 157984 55186 51148 84848 17.20197073 17.05620374 15.6599123 16.98701969 17.25944905 17.25927433 17.18257864 17.38288573 18.0743976 16.16123032 16.77860336 17.2398875 17.12820583 17.25418899 17.26941893 15.7520147 15.64239021 16.37259303 met839 15.74025974 0.01521812 1.269707539 0.786088126 1.496664432 1.438710317 1.281838565 0.971808287 17.16858102 16.63936226 17.54662065 16.72657373 17.21727125 15.92233265 1 0 1 0 1 3 16.81043211 1.021305158 0.048467697 0 0 1 1 C10H16 6.81031765 black -0.408583452 -0.185335326 -0.070927284 -1.031289174 -1.021077498 -0.996562187 -0.450341443 -0.899620229 -0.894633495 0.739159698 0.513021337 0.647121069 1.091333677 -0.902007961 0.510380308 0.606294022 0.383713853 1.210743967 7813 0.99891 76 8475 28.445999 121.064896 -157 (Z)-1-(METHOXYPHENYL)-2-METHOXYETHYLENE C10H12O2 863 895 46.30% 64304-84-3 w9n11 94322 4-(3'-Methyl-2'-thienyl)-3-butyn-2-one C9H8OS 822 852 10.60% w9n11 93809 (E)-1-(P-METHOXYPHENYL)-2-METHOXYETHYLENE C10H12O2 822 852 10.60% 64304-83-2 w9n11 94323 met_115 171399 67864 65023 127717 154219 124885 129285 159313 173991 68558 128871 143739 116207 193636 151556 24833 53828 137968 17.38699917 16.05035885 15.9886625 16.96259104 17.23462099 16.93024068 16.98019537 17.28150447 17.40865316 16.0650374 16.97556812 17.13309203 16.82633745 17.56298767 17.20949144 14.59997094 15.7160692 17.07397416 met115 13.73160173 0.032782323 1.234701843 0.743825152 1.406533722 1.434022121 1.280699035 0.936261775 17.04248424 16.47534017 17.223451 16.72456585 17.19960552 15.79667144 1 0 1 0 1 3 16.6839268 1.02149119 0.072670834 0 0 1 1 C10H12O2 4.255955152 black -0.247108718 -0.067247679 -0.025856902 -0.030179644 -0.040283666 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.113189582 0.124135872 -0.912222436 0.150785484 -0.914764625 0.115320012 -0.264427005 0.001909201 11793 1 124 1564 5.258 61.011158 -275 Methanesulphinic acid methyl ester C2H6O2S 802 802 63.50% w9n11 7445 (+-)-hirsutene C15H24 774 875 18.30% 59433-37-3 w9n11 193929 " Disulfide, dimethyl (CAS)" C2H6S2 767 769 14.10% 624-92-0 w9n11 7462 met_198 6.07E+06 5.54E+06 5.51E+06 2.20E+06 6.38E+06 2.88E+06 2.06E+06 2.57E+06 6.20E+06 2.29E+06 6.38E+06 500 6.36E+06 6.34E+06 1.82E+06 6.34E+06 6.35E+06 6.38E+06 22.53326509 22.40145455 22.39362089 21.06907209 22.60512499 21.45763738 20.97421291 21.29333693 22.56383678 21.12691617 22.60512499 8.965784285 22.60059533 22.59605141 20.79550702 22.59605141 22.59832516 22.60512499 met198 11.6017316 0.071466766 2.53603202 2.376657963 2.635077678 2.798582827 1.497628213 2.816735198 21.71061149 22.44278017 21.61046221 17.56594182 21.99738459 22.59983385 0 1 1 0 0 2 21.24328053 1.021999002 0.124349879 0 0 0 0 C2H6O2S 11.60349144 black -0.579023752 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 2.776204674 2.889126272 -0.912222436 -0.902007961 2.858898863 2.702249112 2.684034336 2.218212632 13986 0.854038 197 1564 5.258 61.011158 155 " exo-(c-4a,c-8a)-1,4,4a,5,8,8a-Hexahydro-10,10-dimethyl-r-1,c-4:t-5,t-8-dimethanophthalazine" C12H16N2 926 938 39.90% 89703-41-3 w9n11 151255 3?-HYDROXY-MENTHOL C10H20O2 921 933 32.10% w9n11 114147 Methanesulphinic acid methyl ester C2H6O2S 886 886 8.07% w9n11 7445 met_236 6.07E+06 5.54E+06 5.51E+06 2.20E+06 6.38E+06 2.88E+06 2.06E+06 2.57E+06 6.20E+06 2.29E+06 6.38E+06 500 6.36E+06 6.34E+06 1.82E+06 6.34E+06 6.35E+06 6.38E+06 22.53326509 22.40145455 22.39362089 21.06907209 22.60512499 21.45763738 20.97421291 21.29333693 22.56383678 21.12691617 22.60512499 8.965784285 22.60059533 22.59605141 20.79550702 22.59605141 22.59832516 22.60512499 met236 11.6017316 0.071466766 2.53603202 2.376657963 2.635077678 2.798582827 1.497628213 2.816735198 21.71061149 22.44278017 21.61046221 17.56594182 21.99738459 22.59983385 0 1 1 0 0 2 21.24328053 1.021999002 0.124349879 0 0 0 0 C12H16N2 11.60349144 black 0.017581863 0.153941105 0.143150522 0.269786341 0.250243784 0.19037879 0.288373755 0.33930454 0.347985354 0.364578683 0.361124742 0.309581156 0.404897989 0.407419242 0.406739497 0.386004707 0.357406522 0.342431851 31273 1 41 5839 19.601999 55.054428 -1032 1-Dodecanol (CAS) C12H26O 683 938 16.00% 112-53-8 w9n11 147031 1-Hexadecene (CAS) C16H32 668 919 9.67% 629-73-2 w9n11 251394 1-Tetradecanol (CAS) C14H30O 667 918 9.29% 112-72-1 w9n11 221702 met_741 56716 53485 19525 41206 46239 49364 46091 51963 65044 26739 38161 38813 53407 50117 43893 15205 14154 20957 15.79146817 15.70684672 14.25303493 15.3305668 15.49682258 15.59117168 15.49219745 15.6651971 15.98912836 14.70665789 15.21981136 15.24425233 15.70474123 15.61301244 15.42170326 13.8922582 13.7889222 14.35514459 met741 16.55411255 0.01106949 0.797087056 0.405655664 0.9837874 0.972512307 0.807522833 0.444158639 15.47285369 15.25044994 15.71550764 15.05690719 15.57981897 14.01210833 1 0 1 0 1 3 15.12295841 1.023136695 0.048467697 0 0 1 1 C12H26O 2.808612938 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 22101 1 47 11665 39.148998 118.077293 -1008 " 2,3,3a,8a-Tetrahydro-4,6-dimethoxy[3a,8a-(13)C2]furo[2,3-b]benzofuran" C12H14O4 621 861 71.30% w9n11 242610 " 5-t-Butyl-3,4-dimethoxybenzyl alcohol" C13H20O3 587 673 18.30% w9n11 250068 6-(Pentamethylphenyl)fulvene C17H20 551 715 4.51% w9n11 251500 met_421 19751 21266 20976 19882 23956 23713 22757 19762 16221 13971 14733 11260 13920 14972 16176 19180 26057 24390 14.26963808 14.37626108 14.35645197 14.27917527 14.54809942 14.53339057 14.47402276 14.27044134 13.98557514 13.77014767 13.84676361 13.45891921 13.76487159 13.86997933 13.98156728 14.2273151 14.66938337 14.57400214 met421 17.07359307 0.00901655 0.513070558 0.156111376 0.572341283 0.486728737 0.419793953 0.576240163 14.45355509 14.33411704 14.24334642 13.69194349 13.8721394 14.49023354 1 1 1 1 0 4 14.12635598 1.023162315 0.048467697 0 0 1 1 C12H14O4 3.016100003 black -1.418631617 -1.255579027 -1.266897303 0.229417093 0.583595854 0.954187498 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 28895 1 20 12815 43.007 250.06366 -154 " (RS,RS)-4-Amino-3,5-bis(1-hydroxy-1-phenylmethyl)-1,2,4-triazole" C16H16N4O2 675 714 94.80% w9n11 453697 " 7-Hydroxy-5-(methylthio)-3-tert-butyl-1,2,3,4-tetrahydronaphthalene" C15H22OS 440 709 0.94% w9n11 324077 " 3-[1',1'-dimethyl-3'-(phenylsulfinyl)prop-2'-enyl]cyclopent-1'-enyl 2,2-dimethylpropionate" C21H28O3S 433 481 0.72% 125211-99-6 w9n11 607854 met_616 16843 8466 7705 3763 3490 2782 2428 500 2173 7013 2709 1917 3576 2798 3366 4233 500 500 14.03986151 13.04746477 12.91157924 11.87766757 11.76901132 11.4419067 11.24555271 8.965784285 11.08547246 12.77581601 11.40354468 10.90463462 11.80413102 11.45018025 11.71681946 12.04746477 8.965784285 8.965784285 met616 11.15151515 0.083805041 -0.255232912 -0.117038523 -0.495472975 -0.143946218 -0.146517042 -0.664492842 11.6961952 13.33296851 10.43226982 11.6946651 11.65704358 9.993011114 0 1 1 1 1 4 11.42199162 1.024006634 0.137896733 0 0 0 0 C16H16N4O2 5.814487409 black -0.940813755 -1.213218044 -0.427173531 1.475263018 1.494847064 1.742743903 0.222317054 -0.221564994 -0.512430624 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 18756 1 55 11958 40.132 119.050743 -1275 Ethyl 2-fluoro-3-oxo-3-(p-tolyl)propionate C12H13FO3 519 797 47.40% w9n11 248833 Dimethyl-dimethylphosphinomethyl-dimethylphosphinogermane C7H20GeP2 485 755 12.10% 63224-00-0 w9n11 293571 2-(2(Z)-penten-1-yl)-4-ethoxy-2-cyclopenten-1-one C12H18O2 471 586 7.60% 110901-08-1 w9n11 166257 met_320 73878 48521 47076 23919 21204 29741 23172 20342 500 20811 15603 13586 22462 19329 17851 26329 25000 22966 16.17285719 15.56632166 15.52270412 14.54586945 14.37204883 14.86016554 14.50009495 14.31217391 8.965784285 14.34505867 13.92953582 13.72983314 14.45519877 14.23847938 14.12371727 14.68436511 14.60964047 14.48721198 met320 11.13419913 0.084316347 0.551620476 0.545582523 0.115146926 0.600384193 0.508058443 0.605092306 14.59269461 15.75396099 12.59268438 14.00147588 14.27246514 14.59373919 0 1 1 1 0 3 14.24286512 1.024561736 0.137896733 0 0 0 0 C12H13FO3 2.966479194 black 1.004762648 1.062964354 1.112916189 0.599263061 0.604884112 0.508081139 0.639886454 0.504224555 0.591034423 0.760320189 0.679617122 0.405812185 0.492855739 0.687758722 0.810672033 0.669836483 0.652112027 0.55313362 18957 0.997 161 11958 40.132 119.050743 -1275 Ethyl 2-fluoro-3-oxo-3-(p-tolyl)propionate C12H13FO3 527 753 62.80% w9n11 248833 " dimethyl 3a,b-dihydro-1,6-dimethylindole-4,5-dicarboxylate" C14H17NO4 504 729 22.90% 90846-15-4 w9n11 360720 " 1-Fluoro-4-phenyl-1,2-dihydronaphthalene" C16H13F 474 650 6.37% w9n11 251210 met_326 73878 48521 47076 23919 21204 29741 23172 20342 500 20811 15603 13586 22462 19329 17851 26329 25000 22966 16.17285719 15.56632166 15.52270412 14.54586945 14.37204883 14.86016554 14.50009495 14.31217391 8.965784285 14.34505867 13.92953582 13.72983314 14.45519877 14.23847938 14.12371727 14.68436511 14.60964047 14.48721198 met326 11.13419913 0.084316347 0.551620476 0.545582523 0.115146926 0.600384193 0.508058443 0.605092306 14.59269461 15.75396099 12.59268438 14.00147588 14.27246514 14.59373919 0 1 1 1 0 3 14.24286512 1.024561736 0.137896733 0 0 0 0 C12H13FO3 2.966479194 black -0.379417325 -0.376929841 -0.474365326 -0.398300742 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.151669099 -0.89416719 -0.91438692 -0.646768632 -0.80079957 -0.914764625 -0.21832467 -0.280014553 -0.310822855 21911 1 37 11958 40.132 119.050743 -1132 " 5-(1,1-Dimethylheptyl)-1,3-dimethoxybenzene" C17H28O2 444 603 32.90% w9n11 365147 " 5-t-Butoxy-5H-dibenzo[a,c]cycloheptene" C19H20O 439 658 26.50% 80311-67-7 w9n11 365492 " N-(6-ACETYL-1,3-BENZODIOXOL-5-YL)-2-[(5-ETHOXY-1H-BENZIMIDAZOL-2-YL)SULFANYL]ACETAMIDE" C20H19N3O5S 398 438 6.05% w9n11 693976 met_411 73878 48521 47076 23919 21204 29741 23172 20342 500 20811 15603 13586 22462 19329 17851 26329 25000 22966 16.17285719 15.56632166 15.52270412 14.54586945 14.37204883 14.86016554 14.50009495 14.31217391 8.965784285 14.34505867 13.92953582 13.72983314 14.45519877 14.23847938 14.12371727 14.68436511 14.60964047 14.48721198 met411 11.13419913 0.084316347 0.551620476 0.545582523 0.115146926 0.600384193 0.508058443 0.605092306 14.59269461 15.75396099 12.59268438 14.00147588 14.27246514 14.59373919 0 1 1 1 0 3 14.24286512 1.024561736 0.137896733 0 0 0 0 C17H28O2 2.966479194 black 0.206039532 0.332147799 0.422904362 0.615266043 0.357922306 0.19788931 0.523306786 0.15079509 0.251507682 0.442617047 0.51150486 0.376739554 0.079827213 0.169707455 0.624724052 0.589066855 0.558421579 0.593541557 33329 1 11 3613 12.133 55.054394 -394 " (5Z)-Octa-1,5-dien-3-ol" C8H14O 799 912 39.00% 50306-18-8 w9n11 31374 4-Octen-3-one (CAS) C8H14O 794 805 31.40% 14129-48-7 w9n11 31304 1-Hepten-3-one C7H12O 777 786 17.20% 2918-13-0 replib 5046 met_799 45526 39369 16128 45963 41668 45221 46644 46131 78625 27912 34171 50247 52032 50878 47832 13570 13808 17411 15.47440309 15.26477245 13.97727992 15.48818535 15.34665223 15.46470528 15.50940389 15.49344895 16.26270049 14.76859788 15.06048485 15.61674984 15.66711154 15.63475434 15.5456885 13.7281331 13.75321675 14.08771145 met799 15.03030303 0.020022331 0.786018857 0.311504845 0.994712092 0.982830663 0.834441479 0.401159357 15.43318095 14.90548515 15.75518444 15.14861086 15.61585146 13.85635377 1 0 1 0 1 3 15.05629714 1.02503164 0.053590633 0 0 1 1 C8H14O 4.537574714 black 0.516418468 0.60496801 0.291067888 0.859422893 0.904597098 0.97411446 1.029196948 1.076428667 1.229697611 0.869507897 1.00967482 1.108675405 1.111434655 1.124783996 1.111590825 0.613403723 0.613515633 0.738076514 28747 1 25 12343 41.422997 165.091141 -429 2-[2'-(p-Methoxyphenyl)ethenyl]-benzimidazole C16H14N2O 712 906 75.50% w9n11 324824 " 1,10-diethylpyrido1"",2"":1',2']imidazo[4',5':4,5]imidazo[1,2-a]pyridine" C16H16N4 652 777 13.40% 115526-87-9 w9n11 364462 " 1,3-diethyl-2-phenyl-6-hydroxyindene" C19H20O 610 716 3.00% 119392-10-8 w9n11 365500 met_611 107595 54689 69022 39946 28534 37165 28920 29468 25293 38288 26356 19069 29187 25333 29032 500 38010 39070 16.71525151 15.73896306 16.07476866 15.28576343 14.80039438 15.18165699 14.81977993 14.84686153 14.62645054 15.22460468 14.68584381 14.21894157 14.83303831 14.62873031 14.82535634 8.965784285 15.2140914 15.25377364 met611 8.796536797 0.185348175 0.690056611 0.662018484 0.717973318 0.739885566 0.708623405 0.201653165 15.0892716 16.17632774 14.764364 14.70979669 14.76237499 13.14454977 0 1 1 1 1 4 14.71148264 1.02567987 0.213969565 0 0 0 0 C16H14N2O 3.985494845 black 0.375350556 0.223400198 0.239946597 -1.031289174 0.106737626 -0.996562187 -0.929047357 -0.899620229 -0.894633495 0.377215918 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.225474963 -0.944790729 -0.967098111 16397 1 135 11929 40.034 73.030594 -573 Pentadecanoic acid C15H30O2 719 794 59.50% 1002-84-2 replib 9627 Pentadecanoic acid C15H30O2 719 794 59.50% 1002-84-2 w9n11 302046 Pentadecanoic acid C15H30O2 712 772 59.50% 1002-84-2 mainlib 40629 met_271 464128 464197 425718 166355 107548 65700 68037 42423 33426 49736 32784 38093 45679 50015 38853 78225 63268 119031 18.82416321 18.82437767 18.69953857 17.3439057 16.71462117 16.00360575 16.05403191 15.37255903 15.0286831 15.60200286 15.00070427 15.21723829 15.47924345 15.61007322 15.24573838 16.25534213 15.94918837 16.86097783 met271 14.97835498 0.020425734 1.135915864 1.374202284 0.921247396 0.934264493 0.869576521 1.09140532 16.68737754 18.78269315 15.48509135 15.27331514 15.44501835 16.35516944 0 1 1 1 1 4 16.26825749 1.025763058 0.053741495 0 0 1 1 C15H30O2 1.824214268 black -0.151859379 -0.135960238 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.170281178 -0.899620229 -0.894633495 0.131586184 -0.89416719 -0.91438692 -0.912222436 -0.070886357 -0.914764625 -0.937350513 -0.067458863 -0.967098111 31943 0.887359 166 11929 40.034 73.030594 -343 Pentadecanoic acid C15H30O2 770 799 58.10% 1002-84-2 replib 9627 Pentadecanoic acid C15H30O2 770 798 58.10% 1002-84-2 w9n11 302046 Pentadecanoic acid C15H30O2 758 780 58.10% 1002-84-2 mainlib 40629 met_756 464128 464197 425718 166355 107548 65700 68037 42423 33426 49736 32784 38093 45679 50015 38853 78225 63268 119031 18.82416321 18.82437767 18.69953857 17.3439057 16.71462117 16.00360575 16.05403191 15.37255903 15.0286831 15.60200286 15.00070427 15.21723829 15.47924345 15.61007322 15.24573838 16.25534213 15.94918837 16.86097783 met756 14.97835498 0.020425734 1.135915864 1.374202284 0.921247396 0.934264493 0.869576521 1.09140532 16.68737754 18.78269315 15.48509135 15.27331514 15.44501835 16.35516944 0 1 1 1 1 4 16.26825749 1.025763058 0.053741495 0 0 1 1 C15H30O2 1.824214268 black 0.677953959 0.799337156 0.860415143 0.499793036 0.532622212 0.470231636 0.650709736 0.616504732 0.573461428 0.663131483 0.539695799 0.557484488 -0.912222436 0.70274825 0.674633701 0.634481335 0.635055126 0.645295131 25640 0.906157 210 12952 43.466999 237.148941 -632 " Benzoic acid, 4-cyano-, 4-methylphenyl ester (CAS)" C15H11NO2 737 923 53.40% 32792-63-5 w9n11 286726 " 6,7-(Methylenedioxy-4-(nitromethyl)-3,4-dihydro-1H-2-benzopyran" C11H11NO5 718 790 25.90% w9n11 285806 " 2-Methyl-4-phenyl-1,2,3,4-tetrahydroisoquinolone" C16H15NO 685 792 6.78% w9n11 287071 met_502 335258 222707 159291 100620 89885 53281 34282 28631 23971 60693 35089 21102 39539 41976 42150 72692 64256 86837 18.35491223 17.76478738 17.28130523 16.61855757 16.45579276 15.70133354 15.06516366 14.80529044 14.54900247 15.88924251 15.09873121 14.36509212 15.27098876 15.35727707 15.36324501 16.14950898 15.97154355 16.40602226 met502 16.27705628 0.012341675 1.016431594 1.105421396 0.730263859 0.901726946 0.824002265 1.041948195 16.25856129 17.80033495 14.80648552 15.11768862 15.33050362 16.1756916 0 1 1 1 1 4 15.84614086 1.026026553 0.048467697 0 0 1 1 C15H11NO2 5.455838831 black -1.418631617 -1.255579027 -1.266897303 0.270859717 0.347708599 0.488284963 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29250 0.999909 98 12952 43.466999 237.148941 -623 " Methylphosphonic acid, didecyl ester" C21H45O3P 750 907 24.30% 59651-63-7 mainlib 70639 " Methylphosphonic acid, didecyl ester" C21H45O3P 750 907 24.30% 59651-63-7 w9n11 637940 " Methylphosphonic acid, didecyl ester" C21H45O3P 750 907 24.30% 59651-63-7 w9n11 637941 met_624 335258 222707 159291 100620 89885 53281 34282 28631 23971 60693 35089 21102 39539 41976 42150 72692 64256 86837 18.35491223 17.76478738 17.28130523 16.61855757 16.45579276 15.70133354 15.06516366 14.80529044 14.54900247 15.88924251 15.09873121 14.36509212 15.27098876 15.35727707 15.36324501 16.14950898 15.97154355 16.40602226 met624 16.27705628 0.012341675 1.016431594 1.105421396 0.730263859 0.901726946 0.824002265 1.041948195 16.25856129 17.80033495 14.80648552 15.11768862 15.33050362 16.1756916 0 1 1 1 1 4 15.84614086 1.026026553 0.048467697 0 0 1 1 C21H45O3P 5.455838831 black -1.080450449 -0.734256582 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 13751 1 106 11076 37.172997 121.064484 -740 17-Acetoxy-16?-ent-kauran-19-ioc acid C22H34O4 518 956 48.30% w9n11 612186 " 2-Ethyl-4-(2,2,4-trimethylcyclopent-3-en-1-yl)butanol" C14H26O 446 773 6.72% 126003-81-4 w9n11 210824 Adduct of 3-chloro-1-cyclopentene and propene (2:1) C11H19Cl 445 645 6.46% 92639-36-6 w9n11 146283 met_230 12838 5844 8225 12332 10246 10528 7684 6949 6001 13904 8551 6491 9638 7732 7035 12036 10315 11233 13.64813285 12.51274046 13.00579996 13.59011917 13.32277318 13.36194377 12.9076418 12.76258967 12.55098721 13.76321237 13.06187743 12.66422504 13.23451809 12.91662592 12.78033471 13.55506839 13.3324562 13.45545566 met230 15.67099567 0.015633147 0.226383647 -0.192171616 0.150844939 0.231679386 0.270004633 0.28845646 13.42494537 13.05555776 12.74040623 13.16310495 12.97715957 13.44766008 1 1 1 1 0 4 13.07677772 1.026624882 0.048467697 0 0 1 1 C22H34O4 3.256785672 black -0.354233319 -0.176089426 -0.455339642 0.146745718 0.126041041 -0.26754365 -0.015978297 -0.168601455 -0.894633495 -0.403331613 -0.016245101 0.146623076 -0.228813804 -0.085109435 0.047406411 -0.937350513 -0.944790729 -0.507223679 32633 1 29 9089 30.506001 67.054214 -359 (2)-7-DODECENOL C12H24O 840 872 10.50% 16695-40-2 w9n11 142216 6-Dodecenol C12H24O 840 871 10.50% 52957-14-9 w9n11 142283 8-Dodecenol C12H24O 836 868 8.89% 42513-42-8 w9n11 142277 met_789 26789 27345 33209 24831 43558 26825 21384 16984 19203 24390 24589 19917 18358 21777 24406 25868 31997 22273 14.70935311 14.73898944 15.01928666 14.59985474 15.41065009 14.71129055 14.38424412 14.05188866 14.22904409 14.57400214 14.58572544 14.28171274 14.16412127 14.4105176 14.57494824 14.6588809 14.96564903 14.44300827 met789 11.2034632 0.082288057 0.639821975 0.290254273 0.565970896 0.632279315 0.643645348 0.631431492 14.90726513 14.82254307 14.22172562 14.48048011 14.38319571 14.6891794 1 1 1 1 1 5 14.51942478 1.026711826 0.136810205 0 0 0 0 C12H24O 2.198066341 black 0.164283649 0.250356277 0.307966777 0.861945685 0.835646371 0.837323148 0.832715112 0.786059474 0.816952387 0.296770465 0.503343319 0.514254178 0.43409249 0.408901605 0.435073393 0.578184737 0.534626221 0.533288855 21028 0.986659 243 12899 43.289001 237.149048 233 " 6-Methoxy-1-benzoyl-3,4-dihydroisoquinoline" C17H17NO2 897 965 52.70% w9n11 373226 " 5-Cyano-6-(2-thienyl)-3-(2-pyridyl)-1,2,4-triazine" C13H7N5S 892 958 42.50% w9n11 366065 " 12b?-Methyl-3a?,5,6,6a?,7,9,10,11,12,12a?,12b,12c?-dodecahydro-2H,4H-[1,3]benzodioxino[4,4a,5-ab]quinolizin-2-one" C15H23NO3 809 865 4.16% 82741-90-0 w9n11 366761 met_383 343025 261422 193643 118156 103147 60340 38683 32902 26623 65954 42023 24671 45696 46360 49380 81773 73300 96889 18.3879542 17.99602103 17.56303982 16.85033337 16.65434234 15.88082708 15.23941206 15.00588766 14.70038553 16.00917254 15.35889154 14.59052857 15.47978026 15.50059295 15.59163922 16.31933695 16.16152558 16.56404526 met383 16.36363636 0.011929713 1.073089575 1.1551121 0.779450595 0.956768942 0.881163041 1.08963579 16.46183426 17.98233835 14.98189509 15.31953088 15.52400414 16.3483026 0 1 1 1 1 4 16.03121421 1.026861349 0.048467697 0 0 1 1 C17H17NO2 5.478274909 black 0.198532132 -1.255579027 0.171306597 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.03282711 -0.912222436 -0.902007961 -0.914764625 -0.092429748 -0.944790729 -0.967098111 26154 1 50 12899 43.289001 237.149048 -109 " 6-Methoxy-1-benzoyl-3,4-dihydroisoquinoline" C17H17NO2 843 957 51.50% w9n11 373226 " 5-Cyano-6-(2-thienyl)-3-(2-pyridyl)-1,2,4-triazine" C13H7N5S 833 945 36.40% w9n11 366065 " 4-Oxo-3-methyl-6,7-dihydroindolo[2,3-a]quinolizine" C16H14N2O 799 830 9.32% w9n11 324802 met_539 343025 261422 193643 118156 103147 60340 38683 32902 26623 65954 42023 24671 45696 46360 49380 81773 73300 96889 18.3879542 17.99602103 17.56303982 16.85033337 16.65434234 15.88082708 15.23941206 15.00588766 14.70038553 16.00917254 15.35889154 14.59052857 15.47978026 15.50059295 15.59163922 16.31933695 16.16152558 16.56404526 met539 16.36363636 0.011929713 1.073089575 1.1551121 0.779450595 0.956768942 0.881163041 1.08963579 16.46183426 17.98233835 14.98189509 15.31953088 15.52400414 16.3483026 0 1 1 1 1 4 16.03121421 1.026861349 0.048467697 0 0 1 1 C17H17NO2 5.478274909 black 1.420342423 1.605925036 1.459102349 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 1.266436236 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.876362725 0.947611173 28559 1 71 12899 43.289001 237.149048 -109 " 6-Methoxy-1-benzoyl-3,4-dihydroisoquinoline" C17H17NO2 841 963 46.90% w9n11 373226 " 5-Cyano-6-(2-thienyl)-3-(2-pyridyl)-1,2,4-triazine" C13H7N5S 841 959 46.90% w9n11 366065 " 12b?-Methyl-3a?,5,6,6a?,7,9,10,11,12,12a?,12b,12c?-dodecahydro-2H,4H-[1,3]benzodioxino[4,4a,5-ab]quinolizin-2-one" C15H23NO3 757 855 4.41% 82741-90-0 w9n11 366761 met_605 343025 261422 193643 118156 103147 60340 38683 32902 26623 65954 42023 24671 45696 46360 49380 81773 73300 96889 18.3879542 17.99602103 17.56303982 16.85033337 16.65434234 15.88082708 15.23941206 15.00588766 14.70038553 16.00917254 15.35889154 14.59052857 15.47978026 15.50059295 15.59163922 16.31933695 16.16152558 16.56404526 met605 16.36363636 0.011929713 1.073089575 1.1551121 0.779450595 0.956768942 0.881163041 1.08963579 16.46183426 17.98233835 14.98189509 15.31953088 15.52400414 16.3483026 0 1 1 1 1 4 16.03121421 1.026861349 0.048467697 0 0 1 1 C17H17NO2 5.478274909 black 0.843076731 0.718736551 0.704201649 -0.238855382 -1.021077498 -0.996562187 -0.929047357 0.584908068 0.318903798 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.136110813 -0.967098111 27956 0.613083 114 11863 39.813 91.054359 -1374 9-CHLORO-1-AZAPHENOXANTHIIN C11H6ClNOS 447 610 51.90% 67602-74-8 w9n11 279543 3-(2-methylphenyl)-4(3H)-quinazolinthione C15H12N2S 412 646 13.00% w9n11 329895 5-Chloro-4-hydroxyiminomethyl-3-methyl-1-phenylpyrazole C11H10ClN3O 382 537 3.62% w9n11 279605 met_584 59695 61921 63922 26648 32248 32507 30646 27488 24274 500 21812 15701 20701 23510 24482 25604 33719 34077 15.86532248 15.91814115 15.96402493 14.70173964 14.97692207 14.9884628 14.90341116 14.74651432 14.56712424 8.965784285 14.41283444 13.93856883 14.33741284 14.52098692 14.5794338 14.64408159 15.04127413 15.05651071 met584 14.16450216 0.027851602 0.634423426 0.589337348 0.711106469 0.659556149 0.062491909 0.693274183 14.8890415 15.91582952 14.73901658 12.43906252 14.47927785 14.91395548 0 1 1 1 0 3 14.49742839 1.027012592 0.065632905 0 0 1 1 C11H6ClNOS 2.287050938 black 0.713088375 0.724501687 0.722311082 0.686242268 0.689801579 0.64798364 0.630810712 0.616299856 0.547094037 0.704249601 0.591659832 0.626569462 0.675224965 0.612431959 0.619573291 0.757687328 0.731961284 0.758362269 6944 1 103 11863 39.813 91.054359 -1428 5-Methylhex-5-en-2-on p-tosylhydrazone C14H20N2O2S 414 708 17.20% 71312-48-6 w9n11 408690 3-Benzylsulfanyl-3-fluoro-2-trifluoromethyl-acrylic acid methyl ester C12H10F4O2S 384 401 4.78% mainlib 59662 3-Benzylsulfanyl-3-fluoro-2-trifluoromethyl-acrylic acid methyl ester C12H10F4O2S 384 401 4.78% w9n11 447150 met_89 59695 61921 63922 26648 32248 32507 30646 27488 24274 500 21812 15701 20701 23510 24482 25604 33719 34077 15.86532248 15.91814115 15.96402493 14.70173964 14.97692207 14.9884628 14.90341116 14.74651432 14.56712424 8.965784285 14.41283444 13.93856883 14.33741284 14.52098692 14.5794338 14.64408159 15.04127413 15.05651071 met89 14.16450216 0.027851602 0.634423426 0.589337348 0.711106469 0.659556149 0.062491909 0.693274183 14.8890415 15.91582952 14.73901658 12.43906252 14.47927785 14.91395548 0 1 1 1 0 3 14.49742839 1.027012592 0.065632905 0 0 1 1 C14H20N2O2S 2.287050938 black 0.882147182 0.941915885 0.57831247 1.222843997 1.284458666 1.321350503 1.388783209 1.464257529 1.630430166 1.197934739 1.300697976 1.458054677 1.440975697 1.501181846 1.472964936 0.956628653 0.908406226 1.069232773 8520 1 27 12868 43.185001 231.103394 447 " ethyl 5,6,7-trimethoxyisoquinoline-8-carboxylate" C15H17NO5 846 869 95.90% w9n11 440035 " (E)-4-[1-Cyano-1-(3-tolyl)methylidene-3,4-dihydroquinazoline-2(1H)-thione" C17H13N3S 475 670 0.95% w9n11 440538 " 2-Acetoxymethyl-5,6,8-trimethoxyquinoline" C15H17NO5 460 678 0.58% w9n11 440044 met_129 11028 6568 5699 2307 1968 2069 500 1770 500 2361 1085 500 1376 1436 500 2285 2496 2528 13.42888355 12.68123841 12.47649308 11.17180229 10.94251451 11.01471793 8.965784285 10.78953364 8.965784285 11.20518233 10.08347933 8.965784285 10.42626475 10.48784003 8.965784285 11.15797845 11.28540222 11.30378075 met129 16.01731602 0.013661327 -0.43744583 -0.246263257 -0.738156925 -0.627030534 -0.604262771 -0.319048188 11.04301157 12.86220501 9.573700738 10.08481531 9.959963024 11.24905381 0 1 1 1 0 3 10.74594758 1.027644281 0.048467697 0 0 1 1 C15H17NO5 5.351473629 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 1.050025926 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 8084 1 156 12891 43.262001 223.133377 -181 " 2,4-Dimethyl-7-phenylpyrido[2,3-d]pyrimidin-5-one" C15H13N3O 846 883 43.10% w9n11 326958 " [2-(2-Thienylpyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile" C14H9N3S 836 872 30.40% w9n11 326664 " 1-[(1',1'-dimethylethyl)diphenylsilyl]but-1-yn-3-ol" C20H24OSi 817 976 14.80% 126741-69-3 w9n11 487594 met_119 318813 258401 177170 113908 100742 58704 36945 31102 23742 60753 46161 24909 45760 43061 48200 79628 70744 93567 18.28235093 17.97925213 17.43477481 16.79750955 16.62030575 15.84117119 15.17309151 14.92471973 14.53515385 15.89066803 15.49438686 14.60437948 15.48179943 15.3940942 15.55674553 16.2809882 16.11032017 16.51371218 met119 16.36363636 0.011929713 1.061339335 1.13202525 0.750343925 0.943488632 0.883807087 1.076760055 16.41966216 17.89879262 14.87765503 15.32981146 15.47754639 16.30167352 0 1 1 1 1 4 15.9770958 1.02770005 0.048467697 0 0 1 1 C15H13N3O 5.157722062 black 0.05096937 0.002554947 -1.266897303 -0.035143192 -1.021077498 -0.996562187 -0.655757551 -0.899620229 -0.195797413 -0.056537822 -0.89416719 -0.822882539 -0.912222436 -0.504605714 -0.048118063 -0.937350513 -0.944790729 -0.967098111 2272 1 42 7410 24.872999 175.147949 -103 1-[2-(2-Methylbutyl)phenyl]ethanone C13H18O 935 935 11.90% w9n11 156444 " 2-(3',3'-Dimethyl-1'-butyn-1'-yl)-1-cyclohexenecarbaldehyde" C13H18O 931 931 10.00% w9n11 156261 " 6-Hydroxy-2,2,8-trimethyl-2H-chromene" C12H14O2 927 927 8.48% w9n11 155700 met_44 3845 3528 3098 3262 2484 3411 2764 500 4030 500 500 15943 22712 3242 500 4901 500 7367 11.90876788 11.78463485 11.59712143 11.67154107 11.27844946 11.73597904 11.4325419 8.965784285 11.97656412 8.965784285 8.965784285 13.96063551 14.47116713 11.66266838 8.965784285 12.25886043 8.965784285 12.84686153 met44 1.212121212 0.976281776 -0.29298596 -0.547715523 -0.395423393 -0.134116154 -0.440195243 -0.289048139 11.56198985 11.76350805 10.7916301 10.63073469 11.69987326 11.35716875 0 1 1 0 1 3 11.24858297 1.027861899 0.977183236 0 0 0 0 C13H18O 7.041690027 black 1.343400193 1.349125634 1.341762373 1.388310921 1.325175709 1.111133409 1.022230238 0.931890547 0.815215598 1.171814588 1.02541646 0.876333552 1.089272768 1.121438132 1.146938752 1.289469307 1.208629957 1.293690417 47996 1 31 8058 27.046999 67.054222 -190 5-?-Deuteriocholestan-3-one C27H45DO 868 868 63.40% w9n11 655708 " 2,2-Dimethyl-3-oxa-5?-cholestane" C28H50O 835 835 16.60% 83626-01-1 w9n11 680299 " 10?-[4'-(N,N-Dimethylamino)phenyl]-10-deoxo-10-dihydroartemisinin" C23H33NO4 824 838 11.40% w9n11 656610 met_1084 35796 32739 33401 25274 50577 20953 19902 16291 17983 21835 23689 18355 15041 20822 22325 23255 25204 20788 15.12751076 14.99872264 15.02760368 14.62536639 15.62619384 14.3548692 14.2806258 13.99178754 14.1343461 14.41435491 14.53192968 14.16388549 13.87661287 14.34582103 14.44637255 14.50525332 14.62136509 14.34346334 met1084 12.24242424 0.056774047 0.629361273 0.352773 0.541794026 0.586810579 0.612185028 0.576410476 14.86880981 15.05127902 14.13558648 14.37005669 14.22293548 14.49002725 0 1 1 1 1 4 14.45397699 1.028700255 0.106108736 0 0 0 0 C27H45DO 2.479174196 black 0.28719255 0.358454023 0.412672426 0.545892082 0.844105822 0.498085916 0.58549828 0.502646352 0.537237446 0.598540223 0.653369521 0.584645339 0.475170449 0.636628882 0.648632405 0.600920773 0.616083132 0.512227522 4640 0.95364 72 10058 33.757 169.064331 -360 " Dimethyl 2-chloro-2,4-hexanedioate" C8H9ClO4 632 647 70.70% w9n11 190265 " 4-(Dimethylamino)-6-(methylamino)-1,3,5-triazin-2-ol" C6H11N5O 529 655 4.99% mainlib 157759 " 4-(Dimethylamino)-6-(methylamino)-1,3,5-triazin-2-ol" C6H11N5O 529 655 4.99% w9n11 105972 met_62 7065 5790 6321 3386 3531 3808 5401 500 500 7208 5689 4807 5657 500 500 4111 3898 4052 12.78647385 12.49934763 12.6259371 11.72536626 11.78586111 11.89481776 12.39901083 8.965784285 8.965784285 12.8153833 12.47395937 12.23092109 12.46582146 8.965784285 8.965784285 12.00527366 11.92851838 11.98441846 met62 10.45887446 0.106610895 -0.225936318 -0.307963733 -0.581650166 -0.580058263 0.083930457 -0.119043368 11.80201504 12.63725286 10.11019313 12.50675458 10.13246334 11.97273683 0 1 0 1 0 2 11.47188015 1.028777749 0.156806256 0 0 0 0 C8H9ClO4 5.008274758 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.312624768 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 24179 1 110 12928 43.385998 223.133453 -101 " 2,3-dihydro-1-oxo-2,2,3,3-tetramethyl-4,6-dicyano-indene" C15H14N2O 890 958 78.00% 127921-61-3 w9n11 290083 " 4,5-bis[4'-Hydroxybut-2'-ynyl]-2,2-dimethyl-(1,3)-dioxolane" C13H18O4 834 896 14.90% w9n11 289088 1-(3'-Methoxyphenyl)-4-nitro-1-butanone C11H13NO4 779 947 2.88% w9n11 246191 met_472 650761 465443 363942 230791 185619 105732 63370 53744 43096 116916 71810 44601 82563 79840 87393 150017 130414 175106 19.31176827 18.82824497 18.47334903 17.81622744 17.50198487 16.69005255 15.9515124 15.71381608 15.39526635 16.83511285 16.13189714 15.44478844 16.33320777 16.2848241 16.41523011 17.19476647 16.99273923 17.41786899 met472 16.57142857 0.010994322 1.316749791 1.398653294 0.977098489 1.190211717 1.113289875 1.325429441 17.33608829 18.87112076 15.68686494 16.13726614 16.34442066 17.20179156 0 1 1 1 1 4 16.84829281 1.02895222 0.048467697 0 0 1 1 C15H14N2O 5.142983066 black 1.343400193 1.349125634 1.341762373 1.388310921 1.325175709 1.111133409 1.022230238 0.931890547 0.815215598 1.171814588 1.02541646 0.876333552 1.089272768 1.121438132 1.146938752 1.289469307 1.208629957 1.293690417 29660 1 32 12928 43.385998 223.133453 -103 " 2,3-dihydro-1-oxo-2,2,3,3-tetramethyl-4,6-dicyano-indene" C15H14N2O 823 939 89.80% 127921-61-3 w9n11 290083 " 4,5-bis[4'-Hydroxybut-2'-ynyl]-2,2-dimethyl-(1,3)-dioxolane" C13H18O4 717 807 6.03% w9n11 289088 1-(3'-Methoxyphenyl)-4-nitro-1-butanone C11H13NO4 683 958 1.54% w9n11 246191 met_643 650761 465443 363942 230791 185619 105732 63370 53744 43096 116916 71810 44601 82563 79840 87393 150017 130414 175106 19.31176827 18.82824497 18.47334903 17.81622744 17.50198487 16.69005255 15.9515124 15.71381608 15.39526635 16.83511285 16.13189714 15.44478844 16.33320777 16.2848241 16.41523011 17.19476647 16.99273923 17.41786899 met643 16.57142857 0.010994322 1.316749791 1.398653294 0.977098489 1.190211717 1.113289875 1.325429441 17.33608829 18.87112076 15.68686494 16.13726614 16.34442066 17.20179156 0 1 1 1 1 4 16.84829281 1.02895222 0.048467697 0 0 1 1 C15H14N2O 5.142983066 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.287698829 -0.912222436 0.892378949 -0.914764625 -0.937350513 -0.944790729 -0.254557926 29775 1 81 12928 43.385998 223.133453 -365 " 9,10,10,10-Tetrafluoro-7-iodo-9-trifluoromethyldec-1-ene" C11H14F7I 708 874 84.90% w9n11 684130 " 4-(p-Methoxyphenyl)-3-.DELTA(2).-(butylthio)-1,2,4-triazolin-5-one" C13H17N3O2S 620 958 7.41% w9n11 406087 " 2-Acetonyl-5,6,7,8-tetrahydro-4H-[1]benzothieno[2,3-d]-(1,3)-thiazin-4-one" C13H13NO2S2 595 905 2.26% w9n11 405995 met_647 650761 465443 363942 230791 185619 105732 63370 53744 43096 116916 71810 44601 82563 79840 87393 150017 130414 175106 19.31176827 18.82824497 18.47334903 17.81622744 17.50198487 16.69005255 15.9515124 15.71381608 15.39526635 16.83511285 16.13189714 15.44478844 16.33320777 16.2848241 16.41523011 17.19476647 16.99273923 17.41786899 met647 16.57142857 0.010994322 1.316749791 1.398653294 0.977098489 1.190211717 1.113289875 1.325429441 17.33608829 18.87112076 15.68686494 16.13726614 16.34442066 17.20179156 0 1 1 1 1 4 16.84829281 1.02895222 0.048467697 0 0 1 1 C11H14F7I 5.142983066 black 0.32704457 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.130598976 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29930 0.722575 157 12928 43.385998 223.133453 -211 " 2,3-dihydro-1-oxo-2,2,3,3-tetramethyl-4,6-dicyano-indene" C15H14N2O 848 912 77.10% 127921-61-3 w9n11 290083 " 1,2,3-tris(t-Butyl)-4-isopropyl-2-cyclobuten-1-ol" C19H36O 800 963 16.00% w9n11 411019 " 4,5-bis[4'-Hydroxybut-2'-ynyl]-2,2-dimethyl-(1,3)-dioxolane" C13H18O4 769 830 4.35% w9n11 289088 met_655 650761 465443 363942 230791 185619 105732 63370 53744 43096 116916 71810 44601 82563 79840 87393 150017 130414 175106 19.31176827 18.82824497 18.47334903 17.81622744 17.50198487 16.69005255 15.9515124 15.71381608 15.39526635 16.83511285 16.13189714 15.44478844 16.33320777 16.2848241 16.41523011 17.19476647 16.99273923 17.41786899 met655 16.57142857 0.010994322 1.316749791 1.398653294 0.977098489 1.190211717 1.113289875 1.325429441 17.33608829 18.87112076 15.68686494 16.13726614 16.34442066 17.20179156 0 1 1 1 1 4 16.84829281 1.02895222 0.048467697 0 0 1 1 C15H14N2O 5.142983066 black -1.418631617 -0.379793045 -0.495965525 -1.031289174 -0.617403983 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.79721517 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.693204235 32036 1 32 7894 26.496 58.041565 -1302 2-Octanone (CAS) C8H16O 623 799 15.10% 111-13-7 w9n11 34204 " 2-Octanamine, N-(1-methylheptyl)- (CAS)" C16H35N 622 779 14.50% 5412-92-0 w9n11 299107 2-Undecanone (CAS) C11H22O 622 764 14.50% 112-12-9 w9n11 110053 met_762 30094 25150 20341 17288 14307 16017 9788 6342 8111 10033 7311 6449 35523 14298 17347 7258 8478 7139 14.87718826 14.61827078 14.31210299 14.07748336 13.80443357 13.96731633 13.25679839 12.63072216 12.98566408 13.29246543 12.83585304 12.65485975 15.11646581 13.80352574 14.08239856 12.82535634 13.04950825 12.80150629 met762 17.28138528 0.008302886 0.37258323 0.229662685 0.211887191 0.617264264 0.203489817 0.134916905 13.94974442 14.60252067 12.95772821 12.92772608 14.33413004 12.89212363 0 1 1 0 1 3 13.54284572 1.030045288 0.048467697 0 0 1 1 C8H16O 2.190578389 black 0.451729687 0.524796357 0.560509143 0.301387737 0.313731718 0.370413082 0.733844777 0.660554773 0.668094305 1.333434447 1.44868248 1.355217762 1.214992257 1.028099741 1.071014592 1.178082476 1.22594315 1.184410068 31958 1 26 1246 4.192 90.01358 -539 Diethyl sulfide C4H10S 707 708 46.50% 352-93-2 replib 10578 Diethyl sulfide C4H10S 707 708 46.50% 352-93-2 w9n11 6946 Diethyl sulfide C4H10S 697 698 46.50% 352-93-2 replib 10576 met_757 11220 10273 9130 387350 403699 383164 451266 494948 441925 688864 1.02E+06 1.31E+06 221910 234533 270228 1.22E+06 1.30E+06 1.28E+06 13.45378506 13.32656993 13.15639914 18.56327821 18.62292049 18.54760249 18.78361856 18.91691744 18.75344202 19.39385966 19.96013772 20.32113538 17.75961516 17.83943141 18.04381764 20.21844972 20.31008019 20.28771238 met757 19.04761905 0.004083963 1.662509003 -0.123620694 1.854117153 1.627597986 2.179613392 2.173648451 18.57793373 13.31225138 18.81799267 19.89171092 17.88095474 20.27208076 1 0 0 1 0 2 18.03499809 1.030104558 0.048467697 0 0 1 1 C4H10S 21.47270515 black -0.247406443 -0.066467001 0.011488184 0.178513271 0.164496033 -0.113939244 -0.050486913 -0.19080833 -0.209812655 -0.147830418 -0.103575657 -0.096095148 -0.241036884 -0.064658781 -0.068558277 0.297490318 0.102911018 0.212245318 32192 1 15 2472 8.305 60.020786 146 " Butanoic acid, 3-methyl- (CAS)" C5H10O2 897 932 77.80% 503-74-2 w9n11 12038 (2R)-2-Hydroxy-2-methylpentanoic acid C6H12O3 825 899 10.80% w9n11 39015 " Butanoic acid, 3-methyl-" C5H10O2 825 834 77.80% 503-74-2 replib 7506 met_768 500 335019 500 405608 500 500 500 1037 500 4711 500 500 500 500 500 423234 444432 437650 8.965784285 18.35388339 8.965784285 18.62972658 8.965784285 8.965784285 8.965784285 10.01820018 8.965784285 12.20181762 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 18.691096 18.76160317 18.73941804 met768 9.038961039 0.171398757 -0.1186115 -0.476481969 -0.809891534 -0.909665007 -0.613278333 1.747844695 12.18709838 12.09515065 9.316589583 10.04446206 8.965784285 18.73070574 1 1 1 1 0 4 11.83053846 1.030138943 0.201296049 0 0 0 0 C5H10O2 7.227066346 black 0.178639124 0.374695201 0.480330347 0.464382391 0.652968671 0.599317918 0.786726424 0.681528934 0.735563698 -0.952450498 0.06699007 -0.313382931 0.565160218 0.750020611 0.702418875 -0.224361342 -0.944790729 -0.297971415 32902 1 18 3544 11.902 69.069824 -457 3-Ethyl-4-octene C10H20 810 811 24.50% 19781-32-9 w9n11 51512 3-Ethyl-4-octene C10H20 810 811 24.50% 19781-32-9 mainlib 34928 " (E)-3,4-Diethyl-3-hexene" C10H20 809 898 23.60% w9n11 51554 met_793 61975 51866 17494 64205 59061 60503 58532 63513 101555 34027 46168 62352 64347 64166 62797 19475 17573 26755 15.91939875 15.66250149 14.09457258 15.97039803 15.84991816 15.88471906 15.83693796 15.9547643 16.63190175 15.05439234 15.49460562 15.92814822 15.97358527 15.96952143 15.93840802 14.24933571 14.10107288 14.70752091 met793 15.0995671 0.019496284 0.916620466 0.398871278 1.102820581 1.080947861 0.931725718 0.538239206 15.90167842 15.22549094 16.14120133 15.49238206 15.96050491 14.35264317 1 0 1 0 1 3 15.43444448 1.030272158 0.052834929 0 0 1 1 C10H20 5.803211561 black -0.407057572 -0.673161839 -0.32409304 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.516040478 24087 1 108 12886 43.244999 251.164276 -127 " 2,4-Dimethyl-7-phenylpyrido[2,3-d]pyrimidin-5-one" C15H13N3O 860 912 58.90% w9n11 326958 " [2-(2-Thienylpyrido[1,2-a]pyrimidin-4-ylidene]acetonitrile" C14H9N3S 840 890 26.80% w9n11 326664 " 2-Phenyl-4,7-dimethylpyrido[2,3-d]pyrimidin-5-one" C15H13N3O 766 809 3.57% w9n11 326959 met_467 166667 120945 93775 58244 54510 34233 19945 19033 14097 36707 22797 13305 13465 25330 28131 45767 41446 52863 17.34660895 16.8839916 16.51691574 15.82982182 15.7342333 15.06310011 14.2837395 14.21621536 13.78310055 15.16376759 14.47655636 13.69968089 13.71692661 14.62855946 14.77987322 15.48202011 15.33894525 15.68997068 met467 15.93073593 0.014130604 0.816805391 0.863228729 0.530526018 0.63043756 0.633540019 0.856307335 15.54238508 16.91583876 14.0943518 14.44666828 14.37511976 15.50364535 0 1 1 1 1 4 15.06712479 1.031542865 0.048467697 0 0 1 1 C15H13N3O 5.807938069 black 0.672531718 0.676621622 0.670092419 0.669623412 0.665167259 0.610561029 0.622909201 0.600222191 0.507294973 -0.952450498 -0.89416719 0.609479758 0.615946093 -0.902007961 0.594722473 0.744832669 0.715998985 0.728772031 33415 1 69 11371 38.161999 57.070118 -407 Pentatriacontane (CAS) C35H72 815 959 13.80% 630-07-9 w9n11 765470 Tricosane (CAS) C23H48 798 933 7.52% 638-67-5 w9n11 528814 1-Iodo-2-methylundecane C12H25I 788 851 5.30% 73105-67-6 mainlib 24226 met_805 118954 181603 139206 211531 149014 97111 108691 80920 84165 73655 77124 51800 214144 121745 111564 77871 102871 74975 16.86004426 17.47042851 17.08686187 17.69050958 17.18508835 16.5673471 16.72987296 16.3042087 16.36093279 16.16849584 16.23489226 15.66066448 17.70822173 16.893503 16.76751204 16.24879853 16.65047681 16.194122 met805 17.19480519 0.008593349 1.264146393 0.923265044 1.195115091 1.411222794 1.08033341 1.09416778 17.14764835 17.13911155 16.46500482 16.02135086 17.12307892 16.36446578 1 1 1 1 1 5 16.62260239 1.031586267 0.048467697 0 0 1 1 C35H72 1.495469826 black 0.666124268 0.758063745 0.605420651 0.989020411 1.052045367 0.995576622 1.148066301 1.171739406 1.185834726 1.062322472 1.165628482 1.202412825 1.212087621 1.269205066 1.266603613 2.614212324 1.078920873 1.092951367 20206 1 42 9618 32.280998 355.069397 -182 " (cis/trans)-1-Bromomethyl-2-[3-bromo-2-(chlorofluoromethyl)-2,3,3-trifluoropropyl)cyclohexane" C11H14Br2ClF5 744 807 93.50% w9n11 718694 " 3,5-Diphenyl-2-(3',4'-dimethoxyphenyl)-pyrrole" C24H21NO2 631 631 5.75% w9n11 598123 " 9-Methyl-6,7-dihydro-5H-indolo[2',3':4,5]pyrrolo[3',4':6,7]azepino[3,2,1-ij]quinoline-1,3(2H,11H)-dione" C22H17N3O2 504 579 0.25% w9n11 597971 met_349 8185 9917 13154 8562 8067 10786 8910 8488 8605 6954 8859 6269 8957 7251 6666 500 7987 7277 12.9987667 13.27568804 13.68321395 13.06373212 12.97781654 13.39687232 13.12120972 13.05120894 13.07095948 12.76362735 13.11292814 12.61401961 13.12879989 12.82396426 12.7026056 8.965784285 12.963438 12.8291281 met349 14.73593074 0.022413071 0.148515284 -0.12149219 0.245990025 0.205499195 0.175062365 -0.227727028 13.14614033 13.3192229 13.08112604 12.8301917 12.88512325 11.58611679 0 1 1 1 1 4 12.74035614 1.031850302 0.057436806 0 0 1 1 C11H14Br2ClF5 10.99933146 black -1.418631617 -1.255579027 -1.266897303 0.326671423 -1.021077498 -0.051542132 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 32325 1 18 4158 13.962 93.9907 160 " Disulfide, dimethyl" C2H6S2 937 945 75.10% 624-92-0 w9n11 7454 " Disulfide, dimethyl" C2H6S2 937 945 75.10% 624-92-0 replib 14277 " Disulfide, dimethyl" C2H6S2 934 943 75.10% 624-92-0 w9n11 7453 met_778 37068 31253 29002 357991 445369 512016 384907 421633 421604 453366 694606 728900 347769 340829 351616 627094 815575 776881 15.17788666 14.93170706 14.82386477 18.44956379 18.76464162 18.96582937 18.55415038 18.68562826 18.68552903 18.79031668 19.40583535 19.47536137 18.40776981 18.37868857 18.4236412 19.25832219 19.63745803 19.5673341 met778 19.18614719 0.003860541 1.703839807 0.332628455 1.804538836 1.776159884 1.989673268 1.956840921 18.72667826 14.9778195 18.64176922 19.2238378 18.40336653 19.48770477 1 1 0 1 0 3 18.14689956 1.031949187 0.048467697 0 0 1 1 C2H6S2 6.731893712 black -0.311813502 0.002377037 0.002407089 1.48836022 1.526747295 1.437773031 -0.929047357 0.321801118 0.362044986 0.331243965 0.233429983 0.208439736 -0.912222436 -0.902007961 0.066955728 -0.937350513 -0.211439532 -0.043172051 32041 1 56 10788 36.206001 58.041492 -1008 2-Tetradecanone C14H28O 617 737 38.00% 2345-27-9 w9n11 216473 2-Tetradecanone C14H28O 617 736 38.00% 2345-27-9 replib 6794 2-Dodecanone (CAS) C12H24O 606 632 26.00% 6175-49-1 w9n11 142164 met_764 28488 22114 20087 5430 5055 4695 4381 3122 3479 6559 3868 3092 500 500 500 5280 5094 4258 14.79806672 14.43267238 14.29397449 12.40673648 12.30349538 12.19690944 12.0970445 11.60825482 11.76445696 12.67926016 11.91737208 11.5943246 8.965784285 8.965784285 8.965784285 12.36632221 12.31458324 12.05596023 met764 13.76623377 0.032359306 -0.08639522 0.204135524 -0.106138531 -0.909665007 -0.041761905 -0.04354665 12.30238043 14.50823787 11.82325209 12.06365228 8.965784285 12.2456219 0 1 1 1 1 4 11.92130968 1.03196551 0.071880097 0 0 1 1 C14H28O 1.603090383 black 0.217892787 0.256669149 0.21442612 0.393211047 0.333939465 0.390599178 0.29374295 0.12290595 0.219012674 0.27918304 0.181815028 0.149471384 0.825450064 0.481537838 0.544804891 0.134425289 0.182269109 0.088056318 16601 1 50 10252 34.408001 174.031097 -1428 " 3-tert-butyl-5,6-dihydrobenzaldehyde" C11H16O 396 667 13.00% 52866-48-5 w9n11 95488 Trichlorocyclopentane C5H7Cl3 394 507 12.00% w9n11 111914 " Tricyclo[6.3.0.0(5,7)]undecane, 1,8-epoxy-2,6,6,9-tetramethyl-" C15H24O 393 408 11.50% mainlib 89496 met_285 8306 4553 3719 1765 1414 1817 1830 500 1530 2407 500 2284 500 1458 500 500 1106 500 13.01993816 12.15260174 11.86069903 10.78545247 10.4655664 10.8273427 10.83762793 8.965784285 10.57931594 11.23302043 8.965784285 11.15734694 8.965784285 10.509775 8.965784285 8.965784285 10.11113567 8.965784285 met285 10.38961039 0.109174719 -0.535178684 -0.388017665 -0.580962088 -0.762476359 -0.494536154 -0.844378609 10.69278719 12.34441298 10.12757605 10.45205055 9.480447858 9.34756808 0 1 1 1 1 4 10.3504111 1.033078501 0.15992621 0 0 0 0 C11H16O 5.057867122 black 0.554636023 0.671510963 0.704928174 0.559421712 0.643893137 0.310402441 0.462698878 0.507264826 0.453148045 0.20632475 0.571512659 0.103040843 0.387297829 0.368401858 0.494980415 0.500321299 0.396284334 0.394605047 47369 1 41 11301 37.927002 291.891144 -1032 " 2,5-Dibromo-p-cymene" C10H12Br2 687 740 16.00% w9n11 435945 " 5-Methyl-4-(1-methylethylidene)-2-(4'-bromophenyl)-2,4-dihydro-3H-pyrazol-3-one" C13H13BrN2O 685 810 14.70% 100711-90-8 w9n11 441844 " 5-Benzyloxy-8,9-trans-dimethyl-4,7,10-trioxabicyclo[4.4.0]decane-2-one" C16H20O5 685 699 14.70% w9n11 442928 met_1048 7517 7213 5779 9732 5871 8533 6170 4999 4128 9571 5563 5110 4160 6217 4467 7578 5603 6547 12.87594129 12.81638371 12.49660415 13.2485206 12.51939054 13.05883733 12.59105477 12.28742381 12.01122726 13.22445395 12.44164739 12.31910758 12.02236781 12.60200286 12.12509054 12.88760142 12.45198378 12.67661826 met1048 11.56709957 0.072353073 0.091636945 -0.283379593 0.026737958 0.02523016 0.128228388 0.074257007 12.94224949 12.72964305 12.29656861 12.66173631 12.24982041 12.67206782 1 1 1 1 1 5 12.52196724 1.033563596 0.125288709 0 0 0 0 C10H12Br2 7.696130161 black -0.336136259 -0.22540196 -0.288600559 0.162200261 -0.025924414 0.138634988 0.104029093 0.027124913 -0.050940133 0.259822884 0.072215356 0.052646923 -0.048685425 0.137914281 -0.013538375 0.151710308 0.017359374 0.053701339 6616 0.908455 56 8610 28.898998 82.07402 -452 Methyl 2-bromo-2-chloropropanoate C4H6BrClO2 693 743 85.50% w9n11 180017 Methyl 4-(4-methoxybenzyloxymethyl)-2-oxo-tetrahydrofuran-3-carboxylate C15H18O6 614 884 9.74% 131072-61-2 w9n11 447880 Methyl 3-Methoxy-6-oxo-7-(p-methoxyphenyl)-2-heptenoate C16H20O5 590 849 3.26% w9n11 442856 met_79 17156 10312 10246 1548 2198 500 500 500 500 500 500 500 500 500 500 500 500 500 14.0664256 13.33203655 13.32277318 10.59618976 11.10197567 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met79 12.13852814 0.058948809 -0.665452222 -0.051232378 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.22131657 13.57374511 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.887376449 1.033774391 0.108859471 0 0 0 0 C4H6BrClO2 2.840029955 black 0.895359329 0.951943015 1.156129942 1.518841807 1.539875591 1.788713736 0.9118723 0.897744571 0.854776609 1.633240113 1.826506562 1.972774267 0.970052844 0.969534638 0.960836583 2.085163718 2.03579851 1.990896028 28592 0.995061 152 13289 44.597 57.070404 -297 N-Methyl-N-pivaloylphenylglycine C14H19NO3 878 998 1.86% w9n11 320787 Methyl 4-[N-(tert-butoxycarbonyl)-N-(methoxycarbonyl)amino]pent-2-yn-4-enoate C13H17NO6 877 996 1.78% w9n11 417564 " 1,3-Propanediamine" C3H10N2 876 961 1.71% 109-76-2 w9n11 2565 met_606 4.43E+06 1.88E+06 500 33815 500 500 500 500 500 500 500 500 500 500 500 500 500 500 22.07887527 20.84230123 8.965784285 15.04537573 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met606 4.432900433 0.618306107 -0.451567236 0.955516896 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.99231477 17.29565359 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 10.63175815 1.03391317 0.643228235 0 0 0 0 C14H19NO3 1.279691549 black 0.779757216 0.821309149 0.781146868 0.120904381 0.03395848 -0.048237136 -0.929047357 0.016601572 -0.009760566 0.115136541 -0.040612669 -0.91438692 0.032668457 -0.902007961 -0.052854881 0.131933653 -0.027897976 -0.028661615 30015 1 82 13289 44.597 57.070404 -558 1-Methyl-N2-methyl-3-sulfamoylisothiourea C4H11N3O2S2 811 949 3.89% w9n11 173236 " Oxalic acid, allyl butyl ester" C9H14O4 810 945 3.74% mainlib 2068 " Oxalic acid, allyl butyl ester" C9H14O4 810 945 3.74% w9n11 145223 met_660 4.43E+06 1.88E+06 500 33815 500 500 500 500 500 500 500 500 500 500 500 500 500 500 22.07887527 20.84230123 8.965784285 15.04537573 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met660 4.432900433 0.618306107 -0.451567236 0.955516896 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.99231477 17.29565359 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 10.63175815 1.03391317 0.643228235 0 0 0 0 C4H11N3O2S2 1.279691549 black -1.418631617 0.033668205 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 43049 1 64 13399 44.966999 149.024063 -151 " 1,2-Benzenedicarboxylic acid, dioctyl ester (CAS)" C24H38O4 900 996 10.60% 117-84-0 w9n11 661642 8'-O-Ethyl-?-Alectoronic Acid C30H36O9 894 906 8.35% w9n11 785508 " Phthalic acid, di(oct-3-yl) ester" C24H38O4 887 888 6.40% mainlib 138784 met_946 123810 4.06E+06 4.03E+06 280248 153814 113323 82594 86042 68062 66254 180021 500 82334 73431 50180 330593 130793 92183 16.91776832 21.9530483 21.94234841 18.09634455 17.2308273 16.79008117 16.33374936 16.39275344 16.05456193 16.01571994 17.45780569 8.965784285 16.3292007 16.16410163 15.61482485 18.33469665 16.9969258 16.4922131 met946 6.891774892 0.330971941 1.32670616 1.776789388 1.137430868 1.102217804 0.535613017 1.346453027 17.37241767 20.27105501 16.26035491 14.14643664 16.03604239 17.27461185 0 1 1 1 1 4 16.79770016 1.03421406 0.363131158 0 0 0 0 C24H38O4 3.314076241 black 2.297304041 2.261271286 2.287879331 2.490972872 2.678443321 2.655385568 2.864824477 2.881739892 2.867308142 2.521704083 2.6890352 2.828835302 2.630851389 2.879579484 2.817439239 2.478052373 2.484422886 2.675261688 23037 0.96859 319 12847 43.114002 223.133423 -105 " 2,3-dihydro-1-oxo-2,2,3,3-tetramethyl-4,6-dicyano-indene" C15H14N2O 860 943 64.40% 127921-61-3 w9n11 290083 " 4,5-bis[4'-Hydroxybut-2'-ynyl]-2,2-dimethyl-(1,3)-dioxolane" C13H18O4 841 923 31.30% w9n11 289088 1-(3'-Methoxyphenyl)-4-nitro-1-butanone C11H13NO4 755 939 2.78% w9n11 246191 met_438 503877 426344 341335 205434 166372 96971 57577 47324 36051 88185 59893 37003 67861 67426 74928 129697 111630 148928 18.94271208 18.70165843 18.38082883 17.64831545 17.34405313 16.56526574 15.813205 15.5302844 15.13775166 16.42824566 15.87009978 15.17535462 16.05029507 16.04101739 16.19321732 16.98478558 16.76836527 17.1842555 met438 17.14285714 0.008772316 1.274873346 1.344762733 0.923112128 1.119216551 1.024521533 1.263929894 17.1858781 18.67506645 15.49374702 15.82456669 16.09484326 16.97913545 0 1 1 1 1 4 16.61347177 1.034454348 0.048467697 0 0 1 1 C15H14N2O 5.175428229 black 0.394241593 0.56671955 0.622723038 0.557988734 0.667288782 0.824472882 0.942830762 0.792195422 0.756249763 0.3468459 0.895627673 0.541049765 0.828422403 0.816707857 0.739901398 0.558758442 0.940936781 0.762194182 24177 0.775803 167 12847 43.114002 223.133423 -452 " 4-(p-Methoxyphenyl)-3-.DELTA(2).-(butylthio)-1,2,4-triazolin-5-one" C13H17N3O2S 696 936 68.50% w9n11 406087 hydroxy-9-formylacridine C18H17NO2 619 831 8.35% w9n11 407220 1-(3'-Methoxyphenyl)-4-nitro-1-butanone C11H13NO4 613 937 6.56% w9n11 246191 met_470 503877 426344 341335 205434 166372 96971 57577 47324 36051 88185 59893 37003 67861 67426 74928 129697 111630 148928 18.94271208 18.70165843 18.38082883 17.64831545 17.34405313 16.56526574 15.813205 15.5302844 15.13775166 16.42824566 15.87009978 15.17535462 16.05029507 16.04101739 16.19321732 16.98478558 16.76836527 17.1842555 met470 17.14285714 0.008772316 1.274873346 1.344762733 0.923112128 1.119216551 1.024521533 1.263929894 17.1858781 18.67506645 15.49374702 15.82456669 16.09484326 16.97913545 0 1 1 1 1 4 16.61347177 1.034454348 0.048467697 0 0 1 1 C13H17N3O2S 5.175428229 black 0.368136585 0.871248498 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 39098 1 205 1570 5.279 78.967667 -217 (Bromomethyl)acetylene C3H3Br 879 999 4.63% w9n11 23597 " (all-Z)-2,3-Epoxypentadeca-6,9,12-trienol" C15H24O2 879 999 4.63% w9n11 284525 " (all-Z)-Octadeca-2,6,9,12,15-pentaenol" C18H28O 879 999 4.63% w9n11 353754 met_868 500 500 500 500 2.79E+06 1.25E+06 500 2.34E+06 500 2.63E+06 2.04E+06 2.53E+06 500 2.91E+06 3.07E+06 2.24E+06 2.28E+06 1.99E+06 8.965784285 8.965784285 8.965784285 8.965784285 21.41183369 20.25349666 8.965784285 21.1580771 8.965784285 21.32663137 20.96013772 21.27070595 8.965784285 21.47258772 21.54980722 21.0950673 21.12060239 20.924337 met868 12.46753247 0.052315445 1.18902781 -1.313702649 0.226125642 1.479184846 2.546962563 2.387732379 16.87703821 8.965784285 13.02988189 21.18582501 17.32939308 21.0466689 1 1 0 0 0 2 16.31151063 1.03467046 0.099841448 0 0 1 1 C3H3Br 14.95883065 black -1.095102516 -0.523842089 -0.545509568 0.06804231 0.020382518 0.025287832 0.775677406 0.965537964 0.772921884 0.224069745 1.062180422 1.239756143 0.371846866 0.487610596 0.961673135 0.570749844 0.710541083 0.846955175 504 1 23 6032 20.248999 81.069763 -941 Methyl 2-propylidene-5-oxohexanoate C10H18O3 690 886 14.50% w9n11 145930 " 3-(cyclohex-1'-en-1'-yl)-2,2,4,4-tetramethylpentane" C15H28 690 773 14.50% 116074-38-5 w9n11 205657 " Naphthalene, 2-(1,1-dimethylethyl)decahydro-4a-methyl-" C15H28 685 736 11.70% 54934-96-2 w9n11 205613 met_14 16204 17180 4423 15243 16633 16332 16573 19217 26917 11161 18086 16546 18855 19282 19404 7512 500 9357 13.98406237 14.06844242 12.11080953 13.89585925 14.02176078 13.99541385 14.01654716 14.23009551 14.71623 13.44617867 14.14258575 14.01419487 14.20265953 14.23496708 14.24406646 12.87498135 8.965784285 13.19183034 met14 15.68831169 0.015528384 0.378596279 -0.10509537 0.592606441 0.587710786 0.469846017 -0.200385275 13.97101129 13.38777144 14.32095756 13.8676531 14.22723102 11.67753199 1 0 1 0 1 3 13.49622902 1.035178884 0.048467697 0 0 1 1 C10H18O3 4.003642995 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.207142391 -0.89416719 -0.91438692 -0.213702444 -0.902007961 -0.914764625 -0.306094134 -0.944790729 -0.967098111 12751 1 10 6032 20.248999 81.069763 -552 trans-3-Acetyl-4-methoxy-1-methylenecyclopentane C9H14O2 692 809 55.30% 84642-44-4 w9n11 74867 bicyclo[5.1.0]oct-2-en-4-one C8H10O 641 935 11.10% 24217-80-9 w9n11 27499 " Cycloocta-1,4-dien-3-one" C8H10O 634 705 8.53% w9n11 27514 met_206 16204 17180 4423 15243 16633 16332 16573 19217 26917 11161 18086 16546 18855 19282 19404 7512 500 9357 13.98406237 14.06844242 12.11080953 13.89585925 14.02176078 13.99541385 14.01654716 14.23009551 14.71623 13.44617867 14.14258575 14.01419487 14.20265953 14.23496708 14.24406646 12.87498135 8.965784285 13.19183034 met206 15.68831169 0.015528384 0.378596279 -0.10509537 0.592606441 0.587710786 0.469846017 -0.200385275 13.97101129 13.38777144 14.32095756 13.8676531 14.22723102 11.67753199 1 0 1 0 1 3 13.49622902 1.035178884 0.048467697 0 0 1 1 C9H14O2 4.003642995 black 1.745796772 1.718452118 1.805879351 2.396186562 2.418358293 2.416174506 2.579050641 2.536650919 2.515833351 2.553503575 2.528511139 2.637391429 2.565735773 2.618704496 2.598587777 2.484361577 2.454358279 2.420941743 46518 1 165 13540 45.439999 262.099426 148 " Dimethyl (E)-2-[N-(benzoyl)amino]but-2-en-1,4-dicarboxylate" C13H13NO5 978 978 30.80% w9n11 360494 " Ethyl 5-hydroxy-2,4,6,7-tetramethyl-1-benzofuran-3-carboxylate" C15H18O4 970 970 23.00% w9n11 358237 " 4,5,7-Trimethoxy-2-naphthoic acid" C14H14O5 960 960 16.20% 77729-61-4 w9n11 357602 met_1013 1.06E+06 1.38E+06 966041 1.95E+06 769996 618987 444720 422140 447138 344012 1.17E+06 106068 1.43E+06 840161 555517 933071 464031 399049 20.01563283 20.39623684 19.88172489 20.89504269 19.55449143 19.23954958 18.76253776 18.68736201 18.77036063 18.39209937 20.1580771 16.69462994 20.44758372 19.68030629 19.08347154 19.83162734 18.82386166 18.60620638 met1013 10.32034632 0.111793734 2.030039138 1.73351277 1.832328236 2.155078438 1.754299029 1.846929822 19.89636123 20.09786486 18.7400868 18.41493547 19.73712051 19.0872318 0 1 1 1 1 4 19.21544789 1.035435726 0.161149479 0 0 0 0 C13H13NO5 5.76803327 black 1.640429631 1.802487727 1.757620952 2.293091037 1.944187589 1.852838789 1.862687861 1.812722533 1.821574315 1.730845403 2.217588394 1.31446329 2.331581857 2.162238456 1.971415 2.080017082 1.775922813 1.684849572 9221 1 55 10577 35.497997 85.028709 -1449 " 2(3H)-Furanone, 5-heptyldihydro- (CAS)" C11H20O2 571 628 23.30% 104-67-6 w9n11 141368 Octadecan - one C18H36O 547 665 7.82% w9n11 377191 ?-Dodecalactone C12H22O2 541 617 6.14% 5/7/2305 w9n11 177177 met_143 80242 50713 49392 500 5227 4379 5276 500 500 500 500 500 3578 500 500 500 500 500 16.29206994 15.630068 15.59198977 8.965784285 12.35176744 12.09638573 12.36522885 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.80493767 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met143 11.8961039 0.064327141 -0.410817724 0.568667455 -0.584859064 -0.642295245 -0.920334869 -0.949746451 11.13797915 15.83804257 10.09893247 8.965784285 9.912168747 8.965784285 0 1 1 1 1 4 10.75614247 1.035499407 0.116217702 0 0 0 0 C11H20O2 2.395310051 black -0.202387867 -0.125410183 -0.105394982 -1.031289174 -0.92197463 -0.996562187 -0.891361317 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 32033 1 25 6989 23.459999 59.048355 -1562 " 1,3-Dioxan-5-ol, 4,4,5-trimethyl- (CAS)" C7H14O3 582 626 12.30% 54063-14-8 w9n11 59964 Tetraethylene glycol monomethyl ether C9H20O5 571 957 8.44% 23783-42-8 w9n11 202450 " meso-3,4-Hexanediol" C6H14O2 571 850 8.44% 22520-39-4 mainlib 29992 met_761 8931 14638 10845 11158 10891 500 500 500 1126 2085 1733 2077 1482 3793 3888 6108 3934 7443 13.12460601 13.83743083 13.40474243 13.44579084 13.41084881 8.965784285 8.965784285 8.965784285 10.13699111 11.02583167 10.75905594 11.0202855 10.53332973 11.88912366 11.9248125 12.57648435 11.94178124 12.86166852 met761 12.70995671 0.047880175 -0.185222629 -0.085503064 -0.799612052 -0.201998668 -0.361178473 0.015490297 11.94080798 13.45559309 9.35618656 10.9350577 11.44908863 12.45997804 0 1 1 1 0 3 11.5311808 1.035523437 0.093014534 0 0 1 1 C7H14O3 2.516980286 black 0.074359006 0.182237182 0.014869431 0.471718429 -1.021077498 0.474041918 -0.929047357 0.623116207 -0.894633495 0.423770151 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.331463524 -0.944790729 -0.967098111 11066 1 19 7025 23.580999 71.08535 -1066 Heneicosane (CAS) C21H44 664 918 28.40% 629-94-7 w9n11 455770 Heptadecane (CAS) C17H36 650 913 17.80% 629-78-7 w9n11 297257 " Hexadecane, 2-methyl- (CAS)" C17H36 648 886 16.40% 1560-92-5 w9n11 297235 met_179 12985 8863 5877 13311 12580 12971 12579 14873 19928 9651 12972 13816 16125 14463 14431 500 5725 7908 13.66455839 13.1135794 12.52086418 13.70033134 13.6188443 13.66300209 13.61872962 13.86040806 14.28250931 13.23646272 13.66311331 13.75405237 13.97701154 13.82007922 13.81688365 8.965784285 12.48305998 12.94909716 met179 11.80952381 0.066355516 0.292091275 -0.181861304 0.480385258 0.486290216 0.380504695 -0.260919311 13.66072591 13.09966732 13.92054899 13.55120947 13.8713248 11.46598047 1 0 1 0 1 3 13.18174621 1.036336589 0.119088376 0 0 0 0 C21H44 3.014518172 black -1.418631617 -0.22183328 -1.266897303 0.081292574 -1.021077498 -0.996562187 0.149046951 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 18757 1 118 12001 40.276001 69.069885 -509 1-Hexadecanol (CAS) C16H34O 791 882 7.62% 36653-82-4 w9n11 302623 1-Hexadecanol C16H34O 791 881 7.62% 36653-82-4 mainlib 20258 1-Hexadecanol C16H34O 791 881 7.62% 36653-82-4 w9n11 302620 met_321 399797 418493 464388 38471 24500 17306 21375 18520 17301 25307 18198 500 500 500 15379 20090 23672 24066 18.60890812 18.67484397 18.82497117 15.23148371 14.58049413 14.07898469 14.3836368 14.17679648 14.07856781 14.62724887 14.15149228 8.965784285 8.965784285 8.965784285 13.90867408 14.29418994 14.53089398 14.55470875 met321 11.51515152 0.073701498 0.562546448 1.352587835 0.563634014 -0.439660765 0.097451171 0.567920789 14.63032084 18.70290775 14.21300036 12.58150848 10.61341422 14.45993089 0 1 1 1 1 4 14.11415234 1.036570988 0.126612398 0 0 0 0 C16H34O 1.714914174 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 0.19313673 0.420110829 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 18818 0.997444 89 11114 37.299999 83.049515 -1618 Dihydro methyl jasmonate C13H22O3 454 502 16.90% 24851-98-7 w9n11 255445 TRANS-METHYL DIHYDROJASMONATE C13H22O3 435 488 16.90% 24851-98-7 w9n11 255447 " 9-t-Butyltricyclo[4.2.1.1(2,5)]decane-9,10-diol" C14H24O2 427 461 4.97% mainlib 137863 met_322 84883 79561 78128 5697 4904 500 4628 500 3488 500 500 500 500 500 500 500 500 500 16.37318803 16.27977379 16.25355206 12.47598669 12.25974326 8.965784285 12.17617315 8.965784285 11.76818432 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met322 12.84848485 0.045506119 -0.382761186 0.695193622 -0.344029826 -0.909665007 -0.920334869 -0.949746451 11.23383808 16.30217129 10.97004725 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 10.83391428 1.036914064 0.089688424 0 0 1 1 C13H22O3 2.226528612 black 0.576588258 0.510307654 0.549851656 0.523738312 0.492894631 0.638228486 0.648039382 0.592034892 -0.894633495 0.578814348 0.485887981 0.459473001 0.63863084 0.605930241 0.556591499 0.650658846 0.612847274 0.551770798 41429 1 15 2018 6.782 128.891953 167 Bromochloronitromethane CHBrClNO2 912 974 32.00% 135531-25-8 mainlib 113676 Bromochloronitromethane CHBrClNO2 912 974 32.00% 135531-25-8 w9n11 114902 " Methane, dibromochloro- (CAS)" CHBr2Cl 908 933 27.00% 124-48-1 w9n11 195949 met_918 40443 53012 59642 64995 15653 21165 14511 11605 13322 12641 12546 12476 10973 11465 19544 21496 23656 27416 15.3036024 15.69403135 15.86404102 15.98804112 13.93415157 14.36939287 13.82485932 13.5024589 13.70152307 13.62582298 13.61493985 13.60686784 13.42167039 13.48494873 14.25443815 14.39178061 14.52991853 14.74273048 met918 10.16450216 0.117893236 0.599338181 0.508281289 0.413024535 0.443650156 0.39883691 0.594105194 14.76386185 15.62055825 13.67628043 13.61587689 13.72035242 14.55480987 0 1 1 1 1 4 14.23757557 1.036964599 0.165969178 0 0 0 0 CHBrClNO2 19.00500634 black 0.37964908 0.41341362 0.069974598 0.682194014 0.810307083 0.766170067 0.886347957 0.919750538 1.060669084 0.593011167 0.758140582 0.98662134 0.925318129 0.977781587 0.954599691 0.483104199 0.383147108 0.576685599 41391 1 24 1329 4.47 82.945023 388 " Methane, bromodichloro-" CHBrCl2 935 945 92.30% 75-27-4 replib 12004 " Methane, bromodichloro-" CHBrCl2 934 945 92.30% 75-27-4 w9n11 89133 " Methane, bromodichloro- (CAS)" CHBrCl2 924 963 92.30% 75-27-4 w9n11 89137 met_917 195030 198250 240438 249643 81113 112619 63932 57587 67822 45283 56835 61159 53253 53257 81866 99282 107048 124997 17.57333653 17.59696134 17.8753054 17.92950693 16.30764553 16.78109072 15.96425061 15.81345555 16.04946571 15.46668192 15.79449202 15.9002772 15.70057518 15.70068354 16.32097679 16.59924456 16.70789832 16.93153394 met917 12.19047619 0.05785194 1.22420116 1.073191119 1.047986992 1.065986832 0.995959498 1.199506425 17.00608106 17.68186776 15.94239062 15.72048371 15.90741184 16.74622561 0 1 1 1 1 4 16.39967591 1.036976655 0.107199151 0 0 0 0 CHBrCl2 18.55593356 black 0.570305768 0.642073722 0.274962874 0.932442992 0.964594117 0.973125312 1.098763289 1.147354354 1.281078299 0.909357945 1.05093359 1.191392694 1.163693574 1.182315975 1.182180298 0.615485681 0.645197591 0.742076277 1494 1 101 11154 37.434002 73.032219 -937 Tridecanoic acid C13H26O2 652 668 45.80% 638-53-9 mainlib 41104 Tridecanoic acid C13H26O2 652 668 45.80% 638-53-9 w9n11 220947 Tridecanoic acid C13H26O2 648 707 45.80% 638-53-9 replib 9625 met_31 137811 87333 69721 11617 8073 5252 5559 4234 500 5574 500 4678 500 4262 4159 5890 5268 6492 17.07233152 16.41423928 16.08930564 13.50394993 12.97888918 12.3586512 12.44060967 12.04780555 8.965784285 12.44449729 8.965784285 12.19167615 8.965784285 12.05731488 12.02202097 12.52405192 12.36303963 12.66444728 met31 11.35930736 0.077886437 0.0935253 0.756533074 -0.291068394 -0.32434119 -0.280156235 0.031306764 12.94716344 16.52529215 11.15139984 11.20065257 11.01504004 12.51717961 0 1 1 1 1 4 12.48191284 1.037273982 0.1321266 0 0 0 0 C13H26O2 1.950959425 black -1.418631617 -1.255579027 -0.293262014 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 13714 1 44 10842 36.387001 73.03447 -1647 " 2?,4?-Dimethyl-4?-vinylcyclohexane-1?,2?-diol" C10H18O2 535 641 24.60% w9n11 109701 " 3,7-Dimethylocta-1,7-dien-3,6-diol" C10H18O2 520 670 14.90% w9n11 109242 Hexamethylene diacrylate C12H18O4 505 579 9.03% 13048-33-4 replib 5103 met_227 7823 8951 7488 2288 2427 500 500 500 500 1895 500 500 500 1395 1209 500 500 500 12.93350625 13.12783315 12.87036472 11.15987134 11.24495839 8.965784285 8.965784285 8.965784285 8.965784285 10.88798213 8.965784285 8.965784285 8.965784285 10.44604941 10.23959853 8.965784285 8.965784285 8.965784285 met227 11.94805195 0.063137786 -0.599744017 -0.215773011 -0.907767027 -0.647428228 -0.737943851 -0.949746451 10.45687134 12.97723471 8.965784285 9.606516901 9.88381074 8.965784285 0 1 1 1 1 4 10.07982618 1.037405918 0.114450435 0 0 0 0 C10H18O2 2.007158271 black -0.143178623 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.457412011 -0.894633495 -0.952450498 -0.505084317 0.635390114 -0.912222436 0.515268452 -0.914764625 -0.937350513 0.568268501 0.471785743 9387 1 13 5340 17.927 123.007935 -441 6-Methylpyridazin-3-methanol C6H8N2O 744 746 41.20% w9n11 28580 2-methyl-5-vinylthiophene C7H8S 728 729 23.70% w9n11 28840 (1'-propenyl)thiophene C7H8S 673 675 4.60% w9n11 28841 met_145 1986 500 4581 2183 1258 1917 2946 2014 1266 2589 1385 971 973 844 1066 1359 913 551 10.95564991 8.965784285 12.16144685 11.09209641 10.29691621 10.90463462 11.52454172 10.97584797 10.30606169 11.33817925 10.43567026 9.923327485 9.926295995 9.721099189 10.05799172 10.40832974 9.83447105 9.105908509 met145 8.952380952 0.176273898 -0.515291452 -0.83493207 -0.354009371 -0.643352523 -0.466957972 -0.723453705 10.76454908 10.69429368 10.93548379 10.56572567 9.901795635 9.7829031 1 0 1 1 1 4 10.37604037 1.037442868 0.204364604 0 0 0 0 C6H8N2O 6.861601774 black 0.609591345 0.527362145 0.569048875 -1.031289174 -0.072865642 -0.128298356 0.039676531 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.11011315 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47324 1 18 6339 21.278999 285.017059 -118 " 1,3-Bis(fluorodimethylsilyl)-2,2,4,4-tetramethyl-1,3-diaza-2,4-disilacyclobutane" C8H24F2N2Si4 882 900 61.80% w9n11 457874 " 5-Imino-7-(4'-chlorophenyl)-2,3-dihydro-5H-thiazolo[3,2-a][1,3]pyridine-6-carbonitrile" C14H10ClN3S 838 888 13.40% w9n11 429072 2-Chloro-3-methyl-6-(2-thienyl)-5-phenylpyridine C16H12ClNS 822 839 7.71% w9n11 423923 met_1045 5448 24360 14387 17851 16995 10038 9074 10037 6601 19141 5330 9233 6192 13896 14740 10363 8349 10997 12.41151099 14.57222651 13.81247817 14.12371727 14.05282274 13.29318423 13.14752294 13.2930405 12.68846888 14.22437858 12.37991982 13.17258377 12.59618976 13.76238204 13.8474489 13.33915409 13.02738769 13.42482239 met1045 10.52813853 0.104101321 0.337741393 -0.048122038 0.235658945 0.353661059 0.299429335 0.237596464 13.82324142 13.59873856 13.04301078 13.25896072 13.4020069 13.26378806 1 1 1 1 1 5 13.313301 1.038303078 0.153531744 0 0 0 0 C8H24F2N2Si4 13.39428885 black -0.464710033 0.244350613 0.075993306 0.406095261 0.403498452 0.203630466 0.262603236 0.307694304 0.136679294 0.544461541 0.055053447 0.298773017 0.113429067 0.46977115 0.477782961 0.277103282 0.176164095 0.259522015 46792 1 92 12867 43.181999 209.117371 -1302 " 6-(Thienyl)cyclohexa[b][1,5]naphthridine" C16H14N2S 630 668 18.40% w9n11 370288 2-Acetamido-3-(4-hydroxy-3-methyloxyphenyl)propenoic acid C12H13NO5 622 959 13.70% w9n11 326217 2-Methyl-4-(4-methoxyphenyl)-1(2H)-isoquinolone C17H15NO2 622 654 13.70% w9n11 367222 met_1019 156162 130108 112123 76564 57315 44042 23716 21013 15341 33043 23917 16001 27474 25296 27657 52130 44689 61345 17.25268391 16.98935015 16.77472273 16.22437858 15.80662514 15.42659236 14.53357308 14.35899453 13.90510491 15.01205706 14.54574882 13.96587445 14.74577935 14.62662165 14.75535705 15.66982624 15.44763214 15.90465814 met1019 17.52380952 0.007539211 0.893818437 0.887767527 0.578802375 0.724811148 0.65114552 0.903376103 15.8191987 17.00558559 14.26589084 14.50789344 14.70925269 15.67403884 0 1 1 1 1 4 15.23253228 1.038514044 0.048467697 0 0 1 1 C16H14N2S 4.842697787 black 0.875529556 0.891020147 0.896752877 0.991496017 0.894633861 0.795325432 0.657579489 0.605097953 0.473729683 0.768682183 0.65721161 0.527542768 0.720724814 0.716935059 0.736773572 0.924314418 0.844123129 0.941690763 17639 1 45 12867 43.181999 209.117371 -1449 " (2R,3S,5S)-2-tert-Butyldimethylsiloxymethyl-5-cyano-3-vinylpyrrolidine" C14H26N2OSi 568 744 29.60% w9n11 369396 " (2R,3S,5R/S)-2-tert-Butyldimethylsiloxymethyl-5-cyano-3-vinylpyrrolidine" C14H26N2OSi 564 739 25.00% w9n11 369395 " 2,3-Dihydro-5H,10aH-thiazolo[2,3-b](1,3)benzothiazine" C10H11NS2 558 692 19.60% w9n11 206403 met_306 156162 130108 112123 76564 57315 44042 23716 21013 15341 33043 23917 16001 27474 25296 27657 52130 44689 61345 17.25268391 16.98935015 16.77472273 16.22437858 15.80662514 15.42659236 14.53357308 14.35899453 13.90510491 15.01205706 14.54574882 13.96587445 14.74577935 14.62662165 14.75535705 15.66982624 15.44763214 15.90465814 met306 17.52380952 0.007539211 0.893818437 0.887767527 0.578802375 0.724811148 0.65114552 0.903376103 15.8191987 17.00558559 14.26589084 14.50789344 14.70925269 15.67403884 0 1 1 1 1 4 15.23253228 1.038514044 0.048467697 0 0 1 1 C14H26N2OSi 4.842697787 black -1.418631617 -1.255579027 -1.266897303 -0.126513278 -0.078312739 0.203630466 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 24178 0.942235 115 12867 43.181999 209.117371 -141 " 1-Amino-2-iodo-5,5-dimethylcyclohexen-3-one" C8H12INO 809 920 44.40% w9n11 365684 " 1,7-Dimethyl-4-propioamido-2,6,13-trioxapentacyclo[5.5.1.0(3,11).0(5,9).0(8,12)]tridecane" C14H19NO4 807 918 40.90% w9n11 366518 " 1,2,3,4,6,7-Hexahydro-6-phenyl-8(9H)-pyrido[1,2-a]indolone" C18H19NO 783 891 13.70% 141346-15-8 w9n11 367475 met_471 156162 130108 112123 76564 57315 44042 23716 21013 15341 33043 23917 16001 27474 25296 27657 52130 44689 61345 17.25268391 16.98935015 16.77472273 16.22437858 15.80662514 15.42659236 14.53357308 14.35899453 13.90510491 15.01205706 14.54574882 13.96587445 14.74577935 14.62662165 14.75535705 15.66982624 15.44763214 15.90465814 met471 17.52380952 0.007539211 0.893818437 0.887767527 0.578802375 0.724811148 0.65114552 0.903376103 15.8191987 17.00558559 14.26589084 14.50789344 14.70925269 15.67403884 0 1 1 1 1 4 15.23253228 1.038514044 0.048467697 0 0 1 1 C8H12INO 4.842697787 black -1.418631617 -1.255579027 -1.266897303 -0.635549604 -1.021077498 -0.368249401 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 14424 0.907397 203 13068 43.856003 251.133591 -281 " (9 R / S)-2-Oxo-3,5a,6,9-tetramethyl-6-(hydroxymethyl)-perhydrobenzofurano[6,7-c]pyran-6-one" C15H22O5 596 686 89.30% w9n11 414931 [Bis(trimethylsilyl)methyl](phenyl)silane C13H26Si3 459 597 3.24% w9n11 368879 " 6-(1-propoxy)[1]benzothieno[2,3-c]quinoline" C18H15NOS 453 564 2.55% 115172-82-2 w9n11 446223 met_243 41953 32462 19248 20088 14934 10248 2496 6071 500 20210 9201 7885 9138 6946 9154 21126 15347 22830 15.35648636 14.98646427 14.23242093 14.29404631 13.86631302 13.32305476 11.28540222 12.56771846 8.965784285 14.3027817 13.16757495 12.94489504 13.15766273 12.7619667 13.16018658 14.36673201 13.90566905 14.47864324 met243 13.9047619 0.030718309 0.338914935 0.29936846 -0.352447454 0.24581702 0.357978104 0.510142491 13.8278047 14.85845718 10.93963499 13.47175056 13.02660533 14.2503481 0 1 1 1 0 3 13.30935923 1.03895345 0.069808484 0 0 1 1 C15H22O5 5.726321913 black -1.118894157 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 0.16810958 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.72769987 37986 1 46 12180 40.877003 84.966011 -903 " Butane,1,2,4-trichloro-heptafluoro-" C4Cl3F7 532 734 42.30% 335-45-5 mainlib 55245 " Butane,1,2,4-trichloro-heptafluoro-" C4Cl3F7 532 734 42.30% 335-45-5 w9n11 424897 " Butane,1,2,4-trichloro-heptafluoro-" C4Cl3F7 532 734 42.30% 335-45-5 w9n11 424898 met_862 4222 7754 6326 1579 5158 8681 9372 2715 1856 814 3821 1215 3301 2392 1323 500 10508 7886 12.04371086 12.92072502 12.62707784 10.62479546 12.33259606 13.08364553 13.19414124 11.40673648 10.857981 9.668884984 11.89973454 10.2467406 11.68868742 11.22400167 10.36959735 8.965784285 13.35920049 12.945078 met862 2.216450216 0.898754296 -0.167227994 -0.338823032 -0.104376807 -0.304482641 -0.45858014 -0.180686354 12.01367901 12.53050457 11.81961957 10.60512004 11.09409548 11.75668759 0 1 1 1 1 4 11.56120545 1.03913723 0.902919052 0 0 0 0 C4Cl3F7 2.078577312 black -0.318823769 -0.170572078 -0.182540234 -0.01945788 -0.019439318 0.095292876 0.077540558 0.071453951 0.000585394 0.688011648 0.069466051 0.220578245 0.040851434 0.051890629 0.062231412 0.160856825 0.047657775 0.009570409 46138 1 15 11909 39.966999 219.174332 138 " 5-(Butylcarbamoyl)benzo[1,2-c]-1,2,5-oxadiazole" C11H13N3O2 938 978 59.40% w9n11 233416 3-(p-Methylphenyl)quinoline C16H13N 894 933 12.90% w9n11 234518 " 6-Methoxy-4-methyl-2,5,8(1H)-quinoneone" C11H9NO4 883 921 8.83% w9n11 233305 met_1005 5614 6566 5181 30637 40713 21905 39560 35302 35783 17063 13236 15385 16110 38523 35914 26532 27813 82167 12.45481335 12.68079903 12.33901487 14.90298741 15.31320191 14.41897259 15.27175481 15.1074623 15.12698673 14.0585837 13.69217958 13.90923682 13.97566887 15.23343244 15.13225872 14.69544581 14.76347175 16.32627147 met1005 16.65800866 0.010625801 0.63185942 -0.348887452 0.831363746 0.745973733 0.47612418 0.788903192 14.87838731 12.49154242 15.16873461 13.8866667 14.78045335 15.26172968 1 0 1 1 0 3 14.31782535 1.039151334 0.048467697 0 0 1 1 C11H13N3O2 5.48388264 black -0.452722124 -0.261675851 -0.33226438 0.623257984 0.756455456 0.515864819 0.867935698 0.8139222 0.812233339 0.497266351 0.41989662 0.511209568 0.503155461 0.890476891 0.844288847 0.653735879 0.655302898 1.057670799 31407 1 30 4412 14.814 56.062111 -349 cis-9-oxabicyclo[6.1.0]non-2-ene C8H12O 755 876 39.60% 57338-09-7 w9n11 29168 Octanal (CAS) C8H16O 750 754 31.90% 124-13-0 w9n11 34154 Octanal C8H16O 748 755 31.90% 124-13-0 replib 907 met_744 42595 32816 33911 30779 83749 22080 20544 17941 23451 31879 27449 21320 16154 30077 28686 25750 22393 24724 15.37839647 15.00211178 15.04946571 14.90965874 16.35378434 14.43045255 14.32642949 14.13097269 14.51736182 14.96031875 14.74446597 14.37991982 13.97960382 14.87637305 14.80805919 14.65228481 14.4507602 14.59362455 met744 12.20779221 0.057490549 0.730675458 0.378246263 0.594458721 0.681478682 0.704453367 0.597263998 15.23129854 15.14332465 14.32492133 14.69490151 14.55467869 14.56555652 1 1 1 1 1 5 14.65667654 1.039205478 0.106894948 0 0 0 0 C8H12O 3.784400635 black 0.681062459 0.817685087 0.545986507 1.138341647 1.08922984 1.077912191 1.254021731 1.28434174 1.373722545 1.155076099 1.291231134 1.331377427 1.402721948 1.389698436 1.363977336 0.75846704 0.880832104 1.091206394 8155 1 78 11840 39.736 185.153412 -779 3H-Phenothiazinone C12H7NOS 600 868 34.90% 581-30-6 w9n11 217743 " (E)-2-[-3'-cyanoprop-2'-enyl]-1H-isoindole-1,3(2H)-dione" C12H8N2O2 594 705 27.40% 117903-85-2 w9n11 214786 5-Ethoxycarbonylmethyl-4-ethyl-2-methyl-3(2H)furanone C11H16O4 587 718 21.00% w9n11 214547 met_122 75080 82706 65300 31009 18395 12358 11116 6829 5302 10756 5411 6632 8214 7806 5491 13836 10286 20151 16.19614103 16.33570437 15.99479537 14.92039938 14.16702606 13.59315766 13.44035012 12.73745862 12.37232095 13.39285404 12.40167953 12.69522829 13.00386923 12.93036775 12.4228532 13.7561393 13.32839444 14.29856381 met122 13.67965368 0.03342666 0.450139175 0.659945232 0.18260995 0.177276827 0.176658596 0.384003939 14.22686103 16.17554693 12.85004323 12.82992062 12.78569673 13.79436585 0 1 1 1 1 4 13.68711467 1.039434634 0.07320101 0 0 1 1 C12H7NOS 4.659588585 black 1.23482744 1.174876181 1.235422038 0.943947914 0.947817596 1.029192521 1.056787733 1.075626032 1.056817229 1.090719939 1.061201544 1.096787397 1.14231678 1.069577552 1.101386373 1.029725793 1.006666222 0.987247685 18820 0.776806 211 11840 39.736 185.153412 -1210 3H-Phenothiazinone C12H7NOS 589 921 40.40% 581-30-6 w9n11 217743 " (E)-2-[-3'-cyanoprop-2'-enyl]-1H-isoindole-1,3(2H)-dione" C12H8N2O2 553 665 9.97% 117903-85-2 w9n11 214786 Tetradecanoic acid C14H28O2 549 690 8.42% 544-63-8 replib 9621 met_323 75080 82706 65300 31009 18395 12358 11116 6829 5302 10756 5411 6632 8214 7806 5491 13836 10286 20151 16.19614103 16.33570437 15.99479537 14.92039938 14.16702606 13.59315766 13.44035012 12.73745862 12.37232095 13.39285404 12.40167953 12.69522829 13.00386923 12.93036775 12.4228532 13.7561393 13.32839444 14.29856381 met323 13.67965368 0.03342666 0.450139175 0.659945232 0.18260995 0.177276827 0.176658596 0.384003939 14.22686103 16.17554693 12.85004323 12.82992062 12.78569673 13.79436585 0 1 1 1 1 4 13.68711467 1.039434634 0.07320101 0 0 1 1 C12H7NOS 4.659588585 black 1.250989266 1.341951778 1.464822461 0.714801527 0.551267724 0.421570094 0.614852845 0.554264274 0.521784924 0.659142643 0.54759779 -0.91438692 -0.912222436 -0.902007961 0.495248103 0.542309969 0.591114167 0.570338232 21426 0.999998 225 12510 41.984001 73.030716 -324 " (Z)-6-Ethylidene-6H-dibenzo[b,d]thiopyran 5-oxide" C15H12OS 773 805 69.30% 87221-22-5 w9n11 295964 " 2,5-Dichloro-3,4-bis(methoxycarbonyl)furan" C8H6Cl2O5 717 737 13.20% w9n11 327732 " (E)-3-(4-Chlorophenylmethylene)-2,2-diethyltetrahydrofuran" C15H19ClO 702 736 8.00% w9n11 324027 met_396 158027 121135 97812 62771 61656 59458 36893 37789 35354 500 38927 36941 41417 34002 37080 65629 67768 72360 17.26981155 16.88625624 16.57772385 15.93781057 15.91195368 15.85958332 15.17105949 15.20567872 15.10958583 8.965784285 15.24848354 15.1729353 15.33793544 15.05333199 15.17835362 16.00204583 16.04831657 16.14290479 met396 17.24675325 0.008417914 0.917060406 0.86195988 0.829326173 0.861475629 0.258591985 1.011234521 15.90311585 16.91126388 15.16210801 13.12906771 15.18987368 16.0644224 0 1 1 1 0 3 15.29134714 1.04000751 0.048467697 0 0 1 1 C15H12OS 1.739489193 black 1.163775096 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 27766 0.912727 41 12510 41.984001 73.030716 -642 (E)-2-Chlorocycloutetradec-1-enecarbaldehydyde C15H25ClO 694 812 32.90% w9n11 341654 " 1-[?-chlorostyryl]-1,3-dihydroisobenzofuran" C16H13ClO 683 804 22.60% 128445-85-2 w9n11 341774 Sulfur S8 682 918 21.70% 7704-34-9 w9n11 343000 met_577 158027 121135 97812 62771 61656 59458 36893 37789 35354 500 38927 36941 41417 34002 37080 65629 67768 72360 17.26981155 16.88625624 16.57772385 15.93781057 15.91195368 15.85958332 15.17105949 15.20567872 15.10958583 8.965784285 15.24848354 15.1729353 15.33793544 15.05333199 15.17835362 16.00204583 16.04831657 16.14290479 met577 17.24675325 0.008417914 0.917060406 0.86195988 0.829326173 0.861475629 0.258591985 1.011234521 15.90311585 16.91126388 15.16210801 13.12906771 15.18987368 16.0644224 0 1 1 1 0 3 15.29134714 1.04000751 0.048467697 0 0 1 1 C15H25ClO 1.739489193 black 0.898711046 0.969046484 1.04880061 0.89654908 0.705412663 0.513262533 0.732113143 0.5335493 0.452159358 0.569877111 0.498664399 0.558016454 0.643572649 0.715038662 0.577930293 0.805877427 0.721091936 0.8958853 19614 1 33 11859 39.799999 143.102081 -760 " 1a,2,3,7b-tetrahydro-7b-(methylsulfinyl)-1H-cyclopropa[a]naphthalene" C12H14OS 557 886 40.40% 126787-86-8 w9n11 197554 " 1a,2,3,7b-tetrahydro-7b-(methylsulfinyl)-1H-cyclopropa[a]naphthalene" C12H14OS 557 886 40.40% 126745-39-9 w9n11 197555 " 1a,2,3,7b-tetrahydro-7b-(phenylsulfinyl)-1H-cyclopropa[a]naphthalene" C17H16OS 506 762 8.14% 126745-29-7 w9n11 376325 met_334 500 500 500 1094 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 10.09539702 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met334 10.97835498 0.089047706 -0.911378195 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.342321864 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.041997171 0.137896733 0 0 0 0 C12H14OS 3.595529764 black -1.418631617 1.834670862 1.354607843 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 1705 1 5 1969 6.617 57.069889 -283 Butyl isobutyl ether C8H18O 857 917 12.70% w9n11 37512 " 1,3-Dioxolan-2-one, 4-methyl- (CAS)" C4H6O3 846 904 8.69% 108-32-7 w9n11 11913 n-Butyl ether C8H18O 846 900 8.69% 142-96-1 replib 5779 met_37 1857 500 28345 500 18802 14316 500 11779 500 500 10018 14505 19456 12933 35526 500 500 18839 10.8587581 8.965784285 14.79080665 8.965784285 14.19859851 13.80534083 8.965784285 13.52392944 8.965784285 8.965784285 13.2903069 13.82426268 14.24792751 13.65876935 15.11658764 8.965784285 8.965784285 14.20143477 met37 6.060606061 0.416435337 -0.080430639 -0.601031303 -0.483855999 0.620010209 -0.052526843 -0.469661277 12.32324121 11.53844968 10.485166 12.02678462 14.34109483 10.71100111 1 1 1 0 1 4 11.82049925 1.042531364 0.449170055 0 0 0 0 C8H18O 8.624737645 black -1.418631617 -0.168303951 -0.411913609 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 31879 1 12 3513 11.798 59.049061 -211 " Silane, dimethyl-" C2H8Si 845 916 54.20% 1111-74-6 w9n11 965 " Silane, dimethyl-" C2H8Si 845 916 54.20% 1111-74-6 mainlib 29881 " Silane, dimethyl-" C2H8Si 843 914 54.20% 1111-74-6 w9n11 964 met_755 9387 10888 12243 10135 9406 4539 4237 2909 2774 3547 3589 3574 2595 3805 3908 10904 6946 9762 13.19644844 13.41045135 13.5796695 13.30705847 13.19936562 12.14815877 12.04882741 11.50630758 11.43775207 11.79238361 11.80936621 11.80332392 11.34151882 11.89368074 11.93221475 13.41256985 12.7619667 13.25296104 met755 12.27705628 0.05606585 0.076356687 -0.100795087 -0.150369299 -0.124751314 -0.115833741 0.204215551 12.88486095 13.3955231 11.66429569 11.80169125 11.72247144 13.14249919 0 1 1 1 0 3 12.34529613 1.043706106 0.105147719 0 0 0 0 C2H8Si 5.005006018 black 0.695558357 0.72535475 0.76113007 0.74219875 0.852125601 0.764799665 0.929494605 0.815651591 0.797801864 0.882108006 0.834938116 0.73051698 0.901654383 0.961597529 0.931044502 0.825174112 0.811891766 0.829440718 33379 1 46 6945 23.312 67.054291 -301 " 1,10-Decanediol" C10H22O2 844 849 15.20% 112-47-0 replib 4943 " 1,10-Decanediol" C10H22O2 844 849 15.20% 112-47-0 w9n11 117701 " 1,9-Nonanediol" C9H20O2 838 853 11.90% 3937-56-2 replib 986 met_802 140241 133889 133767 145254 418991 73489 75253 68360 71334 104346 106979 80662 70698 107007 137880 125245 87458 98538 17.09754866 17.03067791 17.02936272 17.14821837 18.67655973 16.1652407 16.19946148 16.06086478 16.12230225 16.67101577 16.7069681 16.29960156 16.10938178 16.70734565 17.07305368 16.93439348 16.41630274 16.58839257 met802 13.33333333 0.03803761 1.315821821 0.900655115 1.100064641 1.271962907 1.233184805 1.172239108 17.33000627 17.05252977 16.12754284 16.55919514 16.62992704 16.64636293 1 1 1 1 1 5 16.60311154 1.043780632 0.079446569 0 0 1 1 C10H22O2 2.876385166 black 0.800901882 0.875860848 0.635658965 1.187070223 1.187314125 1.288771391 1.445694697 1.451507361 1.700783548 1.276795869 1.407730918 1.518898244 1.605018481 1.550610209 1.529228976 0.969149676 1.038177821 1.066304001 2644 1 18 6559 22.017 82.073067 -642 " 1-cyclopentene-1-carboxylil acid, 2-methyl-5-oxo-, methyl ester" C8H10O3 695 754 63.80% 23260-43-7 w9n11 74512 (4S)-4-[(4-Imidazolyl)methyl]-2-oxazolidinone C7H9N3O2 655 878 14.80% w9n11 101206 " 12-oxa-1,3-diazatricyclo[6.2.1.0(3,8)]dodec-5-ene" C9H14N2O 639 797 8.52% 132287-08-2 w9n11 98972 met_53 2786 500 1507 500 1203 857 500 500 500 500 500 500 500 500 500 500 500 500 11.44397954 8.965784285 10.5574637 8.965784285 10.23242093 9.743151394 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met53 7.861471861 0.248428966 -0.826206283 -0.938009126 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.647118869 10.32240918 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.237109263 1.044387221 0.278775362 0 0 0 0 C8H10O3 3.727713449 black 1.367983198 1.276037832 1.318914359 1.363005361 1.325209705 1.342161936 1.374951853 1.32251383 1.254090805 1.447651033 1.317498869 1.272215392 1.353731431 1.362435053 1.354634011 1.395447777 1.374546487 1.353074239 7192 1 80 10973 36.827003 225.059784 752 " 2-(tert-Butyldimethylsilyloxy)-4,5-dimethoxybenzyl alcohol" C15H26O3Si 923 934 98.80% w9n11 415043 N-(p-Nitrobenzoyl)glycine C9H8N2O5 660 832 0.98% w9n11 247875 Isovalerate of epoxyisolancerotetraol C21H34O6 588 594 0.13% w9n11 647445 met_95 3306 3383 2904 1843 2560 1844 1642 1453 1564 2704 1497 500 1500 500 500 1608 1635 1539 11.69087101 11.72408746 11.50382574 10.84784036 11.32192809 10.84862294 10.68123841 10.50481899 10.6110248 11.40087944 10.54785851 8.965784285 10.55074679 8.965784285 8.965784285 10.65105169 10.67507492 10.58777752 met95 5.731601732 0.453917711 -0.447477437 -0.581839326 -0.449757716 -0.760405355 -0.542657123 -0.48777345 11.00613046 11.63959474 10.5990274 10.30484074 9.494105118 10.63796804 0 1 1 1 1 4 10.53510721 1.044709868 0.488141665 0 0 0 0 C15H26O3Si 6.111270689 black -0.262185417 -0.033820465 0.053623808 0.202235374 -0.039500074 -0.052675103 0.192529749 0.118566808 0.101181163 0.015080063 -0.049303353 -0.043152856 0.114480903 -0.111699816 -0.025503259 0.07227271 0.083409863 -0.132523953 30992 1 24 696 2.346 68.061813 -104 " 2,3-Pentadiene" C5H8 901 901 57.10% 591-96-8 w9n11 1424 " 2,3-Pentadiene" C5H8 901 901 57.10% 591-96-8 mainlib 33362 " 2,3-Pentadiene" C5H8 894 894 57.10% 591-96-8 w9n11 1423 met_729 4.55E+06 3.34E+06 3.26E+06 7.53E+06 7.18E+06 7.11E+06 6.71E+06 6.28E+06 6.29E+06 252228 4.54E+06 4.39E+06 4.37E+06 4.44E+06 3.98E+06 3.24E+06 4.18E+06 4.75E+06 22.11743511 21.67141667 21.63644053 22.84421843 22.77555241 22.76141813 22.67788134 22.58233313 22.58462859 17.94436891 22.11426087 22.06578951 22.05920185 22.08212825 21.924337 21.62756238 21.99507151 22.17949608 met729 16.83116883 0.009924167 2.837370234 2.203249361 2.918704159 2.805943211 2.409418749 2.63256249 22.79372966 21.80843077 22.61494768 20.70813976 22.02188903 21.93404333 1 1 1 1 1 5 21.81749012 1.044745731 0.048467697 0 0 1 1 C5H8 29.0118555 black 0.555708372 0.592094687 0.66131665 -0.247231567 -0.061059357 0.180830146 -0.062298635 -0.05781183 -0.048430685 1.232371343 1.403821008 1.395509504 1.601044061 1.500681811 1.464508979 1.2705969 1.36831158 1.355854555 29770 1 37 13788 46.271999 85.101402 -733 " 1-(2',2'-dimethylcyclopropyl)-2,2,3,3,6,6-hexamethyl-4,5,6,7,8-tetrahydroindan-4-one" C20H32O 743 850 16.40% 134056-01-2 w9n11 433719 " 3,3-Dimethyl-3,4,7,12-tetrahydrobenzo[a]anthracene-7,12-dione" C20H16O2 741 847 15.20% w9n11 433513 " 12,13-dimethoxypodocarpa-8,11,13-triene" C19H28O2 737 844 12.80% 79577-90-5 w9n11 433334 met_646 500 309885 500 500 500 14915 500 500 500 500 500 14197 500 500 5422 500 500 500 8.965784285 18.2413734 8.965784285 8.965784285 8.965784285 13.86447636 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.79329848 8.965784285 8.965784285 12.4046094 8.965784285 8.965784285 8.965784285 met646 4.519480519 0.606742068 -0.563429961 -0.486515491 -0.907767027 -0.582677666 -0.456280835 -0.949746451 10.59868164 12.05764732 8.965784285 10.57495568 10.11205932 8.965784285 0 1 1 1 1 4 10.13524618 1.045725131 0.638551846 0 0 0 0 C20H32O 1.839155512 black 1.420342423 1.605925036 1.459102349 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 1.266436236 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 0.876362725 0.947611173 43538 1 21 11272 37.830002 135.080917 105 1-(Dimethylphenylsilyl)-prop-2-yne C11H14Si 781 827 90.90% w9n11 118166 8-Hydroxy-3-methylquinoline C10H9NO 629 959 2.47% w9n11 85426 " 5-(4-Methoxybenzoyl)-2-(phenyl)-1,4,5,6-tetrahydropyrimidine" C18H18N2O2 629 764 2.47% w9n11 449188 met_954 20554 12316 6943 8686 5803 4998 500 5798 2913 5726 6559 500 8013 4015 500 7686 9154 9877 14.32713156 13.58824615 12.76134346 13.08447624 12.50258321 12.28713519 8.965784285 12.50133962 11.50828999 12.48331195 12.67926016 8.965784285 12.96812676 11.97118427 8.965784285 12.90801726 13.16018658 13.26985719 met954 10.35497836 0.110477269 0.00348654 -0.056178205 -0.344170215 -0.246250183 -0.242419854 0.195695962 12.62473155 13.55890706 10.99180463 11.3761188 11.30169844 13.11268701 0 1 1 1 0 3 12.06824319 1.046111795 0.161149479 0 0 0 0 C11H14Si 3.570735127 black 1.151153483 1.092698521 1.159914862 1.201135891 1.224849677 1.257105247 1.253802264 1.217979018 1.154743479 1.388992858 1.236395331 1.203008033 1.313444071 1.263767278 1.245665513 1.378724958 1.35300003 1.319079794 13198 1 37 10836 36.367001 105.044586 -1558 " 2,2-Dimethyl-4-[4'-methylphenylsulfonyl]-5-oxo-10,11-bis(benzoyloxy)-7,8-bis(trimethylsilyl)-(octahydro)-1,3-dioxolo[4,5-c]phenanthridine" C43H49NO9SSi2 473 618 20.40% w9n11 815827 1-(?-d-Arabinofuranosyl)-4-O-difluoromethyluracil C10H12F2N2O6 446 459 6.00% 102302-66-9 mainlib 40964 1-(?-d-Arabinofuranosyl)-4-O-difluoromethyluracil C10H12F2N2O6 446 459 6.00% 102302-66-9 w9n11 446968 met_210 6753 6353 5397 2625 3530 1994 2275 500 500 2735 3246 2858 500 2517 3728 500 500 2923 12.72131284 12.6332223 12.39794197 11.35810171 11.78545247 10.96144969 11.15165083 8.965784285 8.965784285 11.41732512 11.66444728 11.4807902 8.965784285 11.2974895 11.86418614 8.965784285 8.965784285 11.51323411 met210 7.116883117 0.31017313 -0.346379254 -0.32309517 -0.700134957 -0.411783379 -0.195856417 -0.716156967 11.36833462 12.58415904 9.694406466 11.5208542 10.70915331 9.814934228 0 1 0 1 1 3 10.86470145 1.046354994 0.341694789 0 0 0 0 C43H49NO9SSi2 2.888458853 black 0.818052322 0.668016533 0.754793543 0.319723976 0.450399608 0.320559502 0.327669667 0.262005586 0.253320689 0.560287122 0.481623725 0.389976475 0.532343942 0.642413866 0.553792418 0.425231515 0.490084362 0.36475146 29409 1 162 13177 44.222 85.101273 -1051 " [5H,11H)-[1]-(3',4'-Dimethyl)benzoxepino[4,3-b]indol-6-one" C18H15NO2 521 755 62.90% w9n11 401528 3-Cyano-2-methyl-6-phenyl-4-(piperidino)pyridine C18H19N3 477 736 13.60% w9n11 401597 2-(2-Benzimidazolyl)carbonylbenzoic acid C15H10N2O3 456 927 5.79% w9n11 369466 met_630 68287 500 500 500 500 19831 500 12495 500 500 500 9364 500 500 5248 500 500 500 16.05932333 8.965784285 8.965784285 8.965784285 8.965784285 14.27546981 8.965784285 13.60906328 8.965784285 8.965784285 8.965784285 13.19290922 8.965784285 8.965784285 12.357552 8.965784285 8.965784285 8.965784285 met630 4.25974026 0.641572199 -0.525433987 -0.659106334 -0.475938486 -0.587152209 -0.513994401 -0.949746451 10.73567946 11.3302973 10.51354395 10.37482593 10.09637352 8.965784285 0 1 1 1 1 4 10.256165 1.046753778 0.661087703 0 0 0 0 C18H15NO2 1.924410316 black -1.418631617 -0.31095476 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 16358 0.997 61 12026 40.360001 77.038513 -374 " 6-Ethynyl-5,5'-dimethyl-2,2'-bipyridine" C14H12N2 523 607 77.00% w9n11 205044 " 6b,8,9,9a-Tetrahydro-7H-cyclopent[a]acenaphthylene-6b,9a-diol" C15H14O2 395 493 3.30% 121691-50-7 w9n11 256489 " (E)-4-Hexenoic acid, 2-acetyl-2-(1-buten-3-yl)-, ethyl ester" C14H22O3 380 401 2.00% mainlib 12175 met_270 500 500 29900 500 7980 500 500 500 500 500 500 4607 500 500 500 500 7854 500 8.965784285 8.965784285 14.86785786 8.965784285 12.96217303 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.16961188 8.965784285 8.965784285 8.965784285 8.965784285 12.93921188 8.965784285 met270 1.922077922 0.926723684 -0.643259606 -0.768599852 -0.907767027 -0.909665007 -0.612360814 -0.584206672 10.29791387 10.93314214 8.965784285 10.03372682 8.965784285 10.29026015 0 1 1 1 1 4 9.837739536 1.04677643 0.928436667 0 0 0 0 C14H12N2 1.908783724 black 0.173169543 -0.117925631 0.407638368 -1.031289174 -0.576416851 -0.996562187 -0.929047357 -0.899620229 -0.891448804 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.746432042 -0.183317623 -0.815935469 -0.944790729 -0.967098111 33874 1 29 1795 6.033 74.03582 181 " Butanoic acid, 3-methyl-, methyl ester (CAS)" C6H12O2 852 857 91.40% 556-24-1 w9n11 22136 " Butanoic acid, 3-methyl-, methyl ester (CAS)" C6H12O2 851 855 91.40% 556-24-1 w9n11 22130 " Butanoic acid, 3-methyl-, methyl ester (CAS)" C6H12O2 849 880 91.40% 556-24-1 w9n11 22137 met_809 500 500 1317 26954 43801 75289 500 500 500 51377 114645 129942 1.02E+06 869533 960420 498118 586312 484845 8.965784285 8.965784285 10.36303963 14.71821177 15.41867619 16.20015148 8.965784285 8.965784285 8.965784285 15.64883503 16.80681391 16.98750829 19.96013772 19.72988126 19.87330592 18.92612802 19.16130906 18.88716408 met809 18.32034632 0.005479569 0.789209395 -1.184655156 -0.907767027 2.189003413 1.21157306 1.819919281 15.44567981 9.431536067 8.965784285 16.48105241 19.85444163 18.99153372 1 1 0 0 0 2 14.74486962 1.047529087 0.048467697 0 0 1 1 C6H12O2 12.27180839 black 0.94549429 1.035558456 0.74755832 1.371197601 1.347764509 1.476335518 1.654188435 1.661030419 1.815891193 1.421211998 1.606661529 1.703056232 1.776499173 1.74831976 1.720535648 1.032873744 1.121556586 1.225156389 1697 1 5 918 3.091 75.998131 258 " 1,6-Bis(perfluorophenoxy)hexa-2,4-diyne" C18H4F10O2 982 982 52.20% w9n11 726653 4-Formyl-3-(phenyl)sydnone C9H6N2O3 975 975 40.00% w9n11 154262 (-)-(S)-(2-D1)GLYCINE C2H4DNO2 893 893 4.08% 62061-52-3 w9n11 2780 met_35 6041 4951 3918 7704 7758 10863 17217 16493 18069 5126 3691 2039 42908 40983 44337 500 500 500 12.56057167 12.27350423 11.93590168 12.91139199 12.92146906 13.40713496 14.07154616 14.00956622 14.14122904 12.32361776 11.84979602 10.99364606 15.38895904 15.32273797 15.43622354 8.965784285 8.965784285 8.965784285 met35 18.0952381 0.005998546 0.130053097 -0.412680788 0.524222911 0.916483177 -0.139511661 -0.949746451 13.07999867 12.2566592 14.07411381 11.72235328 15.38264018 8.965784285 1 0 1 0 1 3 12.48031015 1.048050771 0.048467697 0 0 1 1 C18H4F10O2 24.58690747 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 0.627448603 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 9786 1 59 10385 34.854 221.084229 -274 " 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole" C19H25N3 658 891 86.00% w9n11 452031 " Diethyl 2,5-hexanofuran-3,4-dicarboxylate" C16H22O5 536 725 4.25% 112538-18-8 w9n11 448373 " Ethyl (2-phenyl-6-methylimidazo[1,2-a]pyridin-3-yl)acetate" C18H18N2O2 526 712 3.00% w9n11 449217 met_152 9909 6370 6235 5324 7780 7862 5249 4922 3554 3850 5312 500 5784 3761 6496 4306 5005 6976 13.27452376 12.63707766 12.60617384 12.37829486 12.92555444 12.94068065 12.35782688 12.26502894 11.79522797 11.91064273 12.37503943 8.965784285 12.49785184 11.87690059 12.66533592 12.0721326 12.28915435 12.76818432 met152 12.15584416 0.05858106 0.03779098 -0.25246885 -0.01744517 0.052253883 -0.324952372 -0.007809778 12.74817665 12.83925842 12.13936126 11.08382215 12.34669612 12.37649043 0 1 1 1 1 4 12.15712567 1.048617658 0.108364964 0 0 0 0 C19H25N3 6.343152264 black -0.75755695 -0.772045066 -0.867206134 -0.844343073 -0.849792356 -0.922278767 -0.929047357 -0.899620229 -0.894633495 -0.91330873 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.839705818 -0.944790729 -0.846236987 25574 1 97 12759 42.818996 221.089249 -623 1-( 6'-Chloro-2'-methyl-4'-phenylquinolin-3'-yl)-ethanone C18H14ClNO 605 710 74.40% w9n11 451531 " 1,1,1,3,3,5,5,7,7-Nonamethyltetrasiloxane" C9H28O3Si4 543 811 12.70% w9n11 452365 " 2,2-Dimethyl-7-ethoxy-4-chromanone Ethylene Dithioketal" C15H20O2S2 517 677 3.80% 136545-73-8 w9n11 453260 met_498 24938 25586 26021 21416 16285 12982 11831 10795 9838 21621 10110 7363 500 7893 8418 15020 11185 11743 14.60605815 14.643067 14.66738879 14.38640142 13.9912561 13.66422504 13.5302844 13.39807562 13.26414934 14.40014563 13.30349538 12.84607799 8.965784285 12.94635803 13.03926179 13.87459719 13.44927764 13.5195134 met498 10.26839827 0.113794785 0.390697858 0.239667357 0.334946362 -0.142862385 0.370314168 0.334654337 14.01396085 14.63883798 13.39750312 13.516573 11.65046804 13.61446274 0 1 1 1 1 4 13.36356898 1.048669025 0.162094017 0 0 0 0 C18H14ClNO 5.163345002 black 1.265392764 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10652 1 13 5028 16.881001 85.02845 -733 " rel-(2R,5R,?S)-?-(1-Methylethyl)-5-methyltetrahydrofuran-2-methanol" C9H18O2 749 996 10.40% w9n11 83743 " 2-methyl-2-(2-methyl-2-methoxy-3-butenyl)cyclopentane-1,3-dione" C12H18O3 727 874 4.12% 113893-98-4 w9n11 209474 2-Methyl-2-[2-dimethyl(phenyl)silylprop-2-en-1-yl]tetrahydrofuran C16H24OSi 726 999 3.96% w9n11 353282 met_169 47437 500 25101 791 7110 7235 5386 500 500 11988 500 4801 4194 500 4510 7039 500 500 15.53372515 8.965784285 14.61545722 9.627533884 12.79563384 12.8207773 12.39499851 8.965784285 8.965784285 13.54930337 8.965784285 12.22911922 12.03411115 8.965784285 12.13891172 12.78115477 8.965784285 8.965784285 met169 5.142857143 0.525625688 -0.240943965 -0.185817252 -0.58203129 -0.318990476 -0.17172554 -0.596579338 11.74798168 13.03832222 10.10885569 11.58140229 11.04626905 10.23757445 0 1 1 1 1 4 11.20248474 1.048694281 0.558606123 0 0 0 0 C9H18O2 5.036931755 black -0.255964541 -0.484104327 -1.266897303 -0.409959858 -0.299208866 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.329182759 -0.912222436 -0.902007961 -0.914764625 -0.302135671 -0.944790729 -0.967098111 20977 1 71 13981 46.918999 175.118271 109 " 3-(Diethylamino)methyl-2-ethyl-9-methylpyrido[2,3-b]indole" C19H25N3 796 803 97.00% w9n11 452031 " 6-Phenylbenzimidazo[1,2-a][1,8]naphthyridine" C20H13N3 634 639 2.38% w9n11 452082 " (1S,3R)-3-Benzyl-1-(1-phenylethyl)piperazin-2-one hydrochloride" C19H23ClN2O 592 822 0.53% w9n11 542551 met_380 2196 500 500 500 1239 838 500 500 500 500 500 500 838 500 500 757 500 500 11.10066234 8.965784285 8.965784285 8.965784285 10.27496047 9.710806434 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.710806434 8.965784285 8.965784285 9.56414949 8.965784285 8.965784285 met380 2.978354978 0.811558571 -0.825225616 -1.116694738 -0.907767027 -0.839504517 -0.920334869 -0.894359192 9.650517064 9.677410303 8.965784285 8.965784285 9.214125001 9.165239353 0 1 1 1 1 4 9.197668645 1.049235131 0.821409422 0 0 0 0 C19H25N3 3.732353092 black 0.14591173 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.183038115 -0.067124119 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 33312 1 51 5729 19.233 69.069923 -1103 " 3-Nonen-1-ol, (Z)-" C9H18O 743 748 12.60% 10340-23-5 replib 4952 " 3-Nonen-1-ol, (Z)-" C9H18O 743 748 12.60% 10340-23-5 w9n11 54575 " 1,9-Nonanediol" C9H20O2 736 746 9.64% 3937-56-2 replib 986 met_798 139269 129626 57517 114613 397270 122422 99480 110174 150066 80317 116230 113457 110645 142984 137635 65565 48767 82194 17.08751464 16.98399559 15.81170081 16.80641117 18.59976033 16.90150332 16.60211889 16.74942428 17.19523762 16.29341776 16.82662296 16.7917861 16.75557873 17.12549419 17.07048786 16.00063826 15.5736176 16.32674546 met798 11.74025974 0.068020556 1.344968674 0.783105458 1.301429117 1.372434924 1.255757035 0.984291132 17.4358916 16.62773701 16.84892693 16.63727561 16.9838536 15.96700044 1 1 1 1 1 5 16.61295872 1.0495356 0.120088408 0 0 0 0 C9H18O 3.591219415 black 0.72966755 0.797425111 0.479450312 1.067214831 1.135725096 1.143103883 1.247571997 1.293329528 1.406890637 1.031414878 1.17085861 1.33055559 1.278741103 1.332882841 1.316771863 0.816346913 0.816416275 0.943993646 39694 1 44 5729 19.233 69.069923 -484 " 2,6,8-trimethyl-trans-4-nonene" C12H24 763 764 26.60% w9n11 105739 " 2-Undecene, 2-methyl-" C12H24 725 735 6.37% 56888-88-1 mainlib 35076 " 3-Undecene, 2-methyl-, (Z)-" C12H24 725 726 6.37% 74630-48-1 mainlib 35096 met_882 139269 129626 57517 114613 397270 122422 99480 110174 150066 80317 116230 113457 110645 142984 137635 65565 48767 82194 17.08751464 16.98399559 15.81170081 16.80641117 18.59976033 16.90150332 16.60211889 16.74942428 17.19523762 16.29341776 16.82662296 16.7917861 16.75557873 17.12549419 17.07048786 16.00063826 15.5736176 16.32674546 met882 11.74025974 0.068020556 1.344968674 0.783105458 1.301429117 1.372434924 1.255757035 0.984291132 17.4358916 16.62773701 16.84892693 16.63727561 16.9838536 15.96700044 1 1 1 1 1 5 16.61295872 1.0495356 0.120088408 0 0 0 0 C12H24 3.591219415 black 0.622544303 0.703146974 0.356717645 0.973640279 1.026407757 1.08423743 1.16239307 1.1988186 1.338635534 0.939848529 1.078929204 1.230884496 1.196369049 1.241919203 1.225319934 0.6968691 0.696592024 0.810388637 31023 1 26 891 3 61.028309 -1502 TRANS-DIDEUTERIOXY-CYCLOPENTENE C5H6D2O2 535 536 26.30% 53669-27-5 w9n11 10549 " 1-Methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dimethanol" C9H14O3 506 777 7.46% w9n11 108452 " 1H-Imidazole, 1-methyl- (CAS)" C4H6N2 498 809 5.56% 616-47-7 w9n11 3511 met_731 16736 19369 19786 101039 60726 111710 69740 63636 55781 82666 101027 153696 27001 21745 17865 97079 117121 139142 14.03066714 14.24146185 14.27219236 16.62455274 15.89002672 16.76939881 16.08969874 15.95755553 15.76748618 16.33500646 16.62438139 17.22972009 14.72072522 14.40839609 14.12484829 16.56687163 16.83764025 17.08619844 met731 18.7012987 0.004698991 1.062917728 0.114255698 1.047265156 0.641695151 1.283057644 1.222627623 16.42799276 14.18144045 15.93824682 16.72970265 14.41798987 16.83023677 1 1 0 1 0 3 15.61952331 1.051760187 0.048467697 0 0 1 1 C5H6D2O2 20.34276967 black -0.182082005 -0.079737968 -0.101261206 -1.031289174 0.126607546 0.038211113 0.305787438 0.231837199 0.219505129 0.375374094 0.233671105 0.152364395 0.120088477 -0.902007961 0.225609297 -0.937350513 -0.030534059 -0.048704183 7982 0.958606 191 12624 42.365997 73.031929 -1844 Hexadecanoic acid (CAS) C16H32O2 386 397 9.20% 57-10-3 w9n11 342245 3-Tetradecanone (CAS) C14H28O 384 478 8.49% 629-23-2 w9n11 216423 Docosane (CAS) C22H46 374 375 5.99% 629-97-0 w9n11 493274 met_116 95324 76852 68735 33567 29402 23420 20888 18019 500 24056 17033 15428 20765 500 17551 29335 26608 35858 16.54055187 16.22979518 16.06875729 15.03475598 14.84362667 14.51545346 14.35038674 14.13723133 8.965784285 14.55410915 14.05604494 13.91326343 14.34186625 8.965784285 14.09926561 14.84033537 14.69957245 15.1300074 met116 15.41125541 0.017288269 0.609185833 0.689113779 0.08465658 0.084740303 0.557251443 0.686744371 14.79794537 16.27970145 12.48446745 14.17447251 12.46897205 14.88997174 0 1 1 1 0 3 14.05951704 1.0525216 0.049974622 0 0 1 1 C16H32O2 1.723833597 black -0.362206954 -0.152523723 -0.308162378 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.590279919 -0.967098111 36429 1 19 5796 19.457001 91.054298 -122 3-Benzyloxy-1-bromo-propane C10H13BrO 910 971 17.30% 54314-84-0 w9n11 259664 4-Benzyloxy-1-bromobutane C11H15BrO 908 967 15.90% 60789-54-0 w9n11 299965 " exo-Tetracyclo[4.4.1.1(2,5).0(7,10)]dodeca-3,8-diene" C12H14 906 968 14.70% 75993-68-9 w9n11 84619 met_836 29861 30990 28100 27822 23800 22824 57781 45056 45876 500 500 4774 25649 29266 33912 15807 14283 14909 14.86597486 14.91951513 14.77828251 14.76393851 14.53867395 14.47826403 15.81830755 15.45943162 15.48545199 8.965784285 8.965784285 12.22098285 14.64661496 14.83693796 15.04950825 13.94827597 13.80201141 13.86389587 met836 19.29004329 0.00370083 0.552124708 0.298547893 0.949115799 0.763491995 -0.607422682 0.405502783 14.5936255 14.85459083 15.58773039 10.05085047 14.84435372 13.87139442 0 0 1 0 1 2 13.84178397 1.054316809 0.048467697 0 0 1 1 C10H13BrO 4.679770433 black -0.537704967 -1.255579027 -0.449400589 -0.172788417 0.502887492 -0.996562187 -0.929047357 -0.899620229 -0.05317324 -0.042503981 -0.080978187 -0.91438692 -0.912222436 -0.023612634 -0.043930802 -0.180492082 -0.944790729 -0.189763304 10486 1 55 10521 35.310001 165.090775 -589 " (1a,6a,7b)-7-bromo-7-trimethylstannylbicyclo[4.1.0]hept-3-en-2-one" C10H15BrOSn 569 775 65.10% w9n11 585925 Pentane-selenoamide C5H11NSe 522 700 13.60% w9n11 96094 " 2-Phenylpentane-1,2-diol" C11H16O2 442 796 1.49% w9n11 131729 met_162 7638 7078 7989 5502 4988 4704 4255 2930 2930 3730 3420 500 3351 3278 3393 500 5187 5002 12.8989792 12.78912605 12.96379921 12.42574042 12.28424575 12.19967234 12.05494342 11.51668495 11.51668495 11.86495992 11.73978061 8.965784285 11.71037597 11.67860014 11.72834571 8.965784285 12.34068465 12.28828934 met162 5.246753247 0.512576956 -0.086171378 -0.24053532 -0.141534198 -0.129904085 -0.388160022 -0.334610334 12.30321951 12.88396815 11.69610444 10.8568416 11.70577394 11.19825276 0 1 1 1 1 4 11.66818818 1.054424159 0.545808861 0 0 0 0 C10H15BrOSn 4.675467865 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 0.394353704 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 27854 1 115 12764 42.835999 73.038216 -526 1-( 6'-Chloro-2'-methyl-4'-phenylquinolin-3'-yl)-ethanone C18H14ClNO 564 696 81.50% w9n11 451531 4-[(N-Ethyl-N-phenylamino)methyl]thiocoumarin C18H17NOS 467 613 6.39% w9n11 451550 " 2-[(Bis(trimethylsilyl)methylene]-4-ethoxy-5-methyl-4-cyclopentene-1,3-dione" C15H26O3Si2 452 558 3.87% w9n11 491013 met_581 57470 500 50988 23597 18121 15842 15684 11767 10939 15805 500 11885 14501 15834 7844 24844 21471 24591 15.81052143 8.965784285 15.63787013 14.52631583 14.14537495 13.95146686 13.93700593 13.52245893 13.41719324 13.94809341 8.965784285 13.53685428 13.82386477 13.95073814 12.93737382 14.60060985 14.39010177 14.58584278 met581 11.46320346 0.075072974 0.444636464 -0.065846462 0.399280776 0.400693845 -0.008177133 0.586186851 14.20771922 13.47139195 13.6255527 12.15024399 13.57065891 14.52551813 1 1 1 1 0 4 13.46867314 1.054871484 0.128156069 0 0 0 0 C18H14ClNO 1.705066246 black -0.162517878 -0.116510546 -0.083812478 -0.103787392 -0.113744305 -0.147291025 0.068269257 0.068558666 0.00867356 0.167978931 0.059096754 0.071197512 0.084022936 0.086754397 0.101664737 0.024472892 0.024263361 -0.020685634 39539 1 17 5717 19.191999 111.109444 -1449 Dodecanenitrile (CAS) C12H23N 562 753 28.60% 2437-25-4 w9n11 134025 " 2-(N,N-Dimethylamino-methylene)-cyclohexanone" C9H15NO 541 568 12.20% w9n11 73394 " Cyclohexanamine, N-methyl-N-2-propenyl-" C10H19N 526 538 7.36% 22416-98-4 w9n11 73521 met_877 4741 500 3604 4863 500 500 500 500 500 500 500 500 500 500 500 2588 500 500 12.21097568 8.965784285 11.8153833 12.24763088 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.3376219 8.965784285 8.965784285 met877 7.861471861 0.248428966 -0.711453959 -0.75105149 -0.907767027 -0.909665007 -0.920334869 -0.730198953 10.05973315 10.99738109 8.965784285 8.965784285 8.965784285 9.756396824 0 1 1 1 1 4 9.530226153 1.055560801 0.278775362 0 0 0 0 C12H23N 5.789362744 black 0.79958325 0.828369534 0.552669278 1.100351507 1.175283474 1.230902103 1.255417072 1.339168135 1.436676143 1.042780043 1.158218661 1.330060952 1.288310041 1.370781467 1.356899128 0.881180956 0.856673074 0.995958821 21444 1 80 11358 38.118999 58.041603 -700 (1S)-1-methyl-8-isopropylbicyclo[5.3.0]dec-7-en-2-one C14H22O 637 811 63.30% 117106-98-6 w9n11 199280 " (6E,9Z)-6-(Dimethylphenylsilyl)heptadeca-6,9-diene" C25H42Si 580 782 11.90% w9n11 627930 Desoxyanisoin C16H16O3 562 862 6.11% 120-44-5 w9n11 341930 met_398 84531 100573 85946 43083 34979 25842 17512 9993 10244 20490 13312 7189 13007 15961 14410 14165 16737 12077 16.3671929 16.61788352 16.39114288 15.39483109 15.09420142 14.65743011 14.09605624 13.28670214 13.32249154 14.32263236 13.70043972 12.81157539 13.66700063 13.96226342 13.81478272 13.79004298 14.03075334 13.5599745 met398 14.00865801 0.029539599 0.679149709 0.737500244 0.383717935 0.470450408 0.396429596 0.384031221 15.04882088 16.45873977 13.56841664 13.61154916 13.81468226 13.79359027 0 1 1 1 1 4 14.24939562 1.056102398 0.067984978 0 0 1 1 C14H22O 1.522642371 black 0.880271204 0.863438734 0.842169703 0.911636817 0.9241301 0.9154143 0.839241022 0.841324809 0.807412687 -0.952450498 0.852590586 0.875635866 0.888019014 0.838969959 0.857437915 1.016569443 1.009904976 1.007229143 39304 1 13 2347 7.886 108.006104 475 Methyl ethyl disulfide C3H8S2 954 992 91.20% 20333-39-5 w9n11 14764 Methyl ethyl disulfide C3H8S2 936 936 91.20% 20333-39-5 replib 11380 Methyl ethyl disulfide C3H8S2 936 936 91.20% 20333-39-5 w9n11 14763 met_872 8648 7002 11308 32400 27595 31470 10347 12264 10862 21262 27597 97382 15023 11734 12080 28259 29026 30342 13.07815081 12.77355135 13.46505617 14.98370619 14.75211927 14.94168956 13.33692491 13.58214198 13.40700215 14.37598969 14.75222382 16.57136751 13.87488532 13.51840728 13.56033283 14.78642279 14.82505815 14.88902856 met872 18.7012987 0.004698991 0.635306962 -0.179095172 0.346889487 0.42351973 0.860384372 0.671201528 14.89250501 13.10558611 13.44202301 15.23319367 13.65120848 14.83350317 1 1 0 1 1 4 14.05310289 1.059730732 0.048467697 0 0 1 1 C3H8S2 13.69593 black -0.457517397 -0.376929841 -0.385850704 -1.031289174 -0.73185012 -0.996562187 -0.929047357 -0.899620229 -0.894633495 0.382469589 0.813576034 0.814164711 0.050720074 -0.207430162 -0.914764625 0.745085191 0.83331275 0.772849605 40443 1 26 4617 15.502 105.06971 -275 " 1,6-(Chloroisopropylidenyl)-4-methylspiro[4.5]decan-7-one (isomer B)" C14H21ClO 809 883 63.10% 86678-46-8 w9n11 295694 " 2-methyl-1,2-diphenyl-1-propanimine" C16H17N 751 832 11.60% 119208-71-8 w9n11 247342 unidentified C3-benzene C9H12 734 802 6.33% w9n11 25991 met_903 500 500 25984 28607 33890 35116 34580 34853 45579 22003 29295 35553 30394 39116 39105 28149 28440 22864 8.965784285 8.965784285 14.66533592 14.80408059 15.04857202 15.0998409 15.07765025 15.08899522 15.47608165 14.42541262 14.83836683 15.11768368 14.89149893 15.25547123 15.25506546 14.78079605 14.79563384 14.4807902 met903 16 0.013753968 0.660915128 -0.787304342 0.843445738 0.845997881 0.733319163 0.630540183 14.9841645 10.86563483 15.21424237 14.79382104 15.13401187 14.68574003 1 0 1 0 1 3 14.13869003 1.059798643 0.048467697 0 0 1 1 C14H21ClO 6.777816411 black 0.558586022 0.621269882 0.346441248 0.893940551 0.961009484 1.034499697 1.131238729 1.148815806 1.281441018 0.828778222 0.97325134 1.141459921 1.084560809 1.154249706 1.125964554 0.659224611 0.651013754 0.797900508 24404 0.999945 262 12780 42.889999 73.03447 -252 " 2-methyl-1,2,4,5-tetrahydrobenz[h]imidazo[1,2-c]quinazoline" C15H15N3 609 851 83.70% 107096-29-7 w9n11 286873 4-Methyl-2-[(1'-phenylethyl)amino]-nicotinonitrile C15H15N3 469 837 2.84% w9n11 286905 2-[(1'-Phenylethyl)amino]-5-methylnicotinonitrile C15H15N3 468 835 2.73% w9n11 286904 met_478 70618 500 47530 22771 17481 500 500 500 500 500 500 10913 500 13711 7055 17981 17124 22553 16.10774834 8.965784285 15.53655078 14.47491003 14.0935001 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.41376013 8.965784285 13.74304618 12.78443037 14.13418564 14.06373212 14.46103173 met478 10.06060606 0.12212286 -0.025902902 -0.04777581 -0.907767027 -0.091145238 -0.492764684 0.501543287 12.51139814 13.53669447 8.965784285 10.4484429 11.83108694 14.21964983 0 1 1 1 0 3 11.80033169 1.060258175 0.170155758 0 0 0 0 C15H15N3 1.702832168 black 0.41181407 0.462253461 0.431170608 0.400858697 0.40984316 0.251015506 -0.177089658 0.142175847 0.137284315 0.263454011 0.228576836 -0.027462552 0.139128851 0.240971057 0.28146412 -0.937350513 0.208045456 0.321044383 27232 0.701748 100 12780 42.889999 73.03447 -1486 " Hexacyclo[29.4.0.0(3,8).0(10,15).0(17,22).0(24,29)]pentatriaconta-1(31),3(8),4,6,10(15),11,13,17(22),18,20,24(29).25,27,32,34-pentadecaene-" C35H26O2 361 368 25.70% w9n11 756723 " 8-Chloro-5-nitro-1,2,3,4-tetrahydro-?-carboline" C12H12ClN3O2 329 568 6.85% w9n11 365981 2-CHLOROSANTONIN C15H17ClO3 329 361 6.85% 28136-94-9 w9n11 408949 met_561 70618 500 47530 22771 17481 500 500 500 500 500 500 10913 500 13711 7055 17981 17124 22553 16.10774834 8.965784285 15.53655078 14.47491003 14.0935001 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.41376013 8.965784285 13.74304618 12.78443037 14.13418564 14.06373212 14.46103173 met561 10.06060606 0.12212286 -0.025902902 -0.04777581 -0.907767027 -0.091145238 -0.492764684 0.501543287 12.51139814 13.53669447 8.965784285 10.4484429 11.83108694 14.21964983 0 1 1 1 0 3 11.80033169 1.060258175 0.170155758 0 0 0 0 C35H26O2 1.702832168 black -0.182769034 -0.056562958 -0.236409999 -1.031289174 0.356081941 0.202432837 -0.929047357 0.380633446 0.408809919 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10841 0.942353 81 11912 39.977001 119.051666 -903 5-Nitro-1-(triphenylmethyl)-benzimidazole C26H19N3O2 547 792 70.60% w9n11 683988 6-Nitro-1-(triphenylmethyl)-benzimidazole C26H19N3O2 490 890 13.20% w9n11 683987 4-Methyl-benzoic acid (4-propyl-cyclohexylidene)-hydrazide C17H24N2O 447 491 2.91% mainlib 100667 met_176 45758 31467 30659 19643 17997 19309 15096 13160 1630 15782 13489 10238 15014 12328 13472 500 13569 6104 15.48173638 14.94155202 14.90402302 14.26172766 14.13546882 14.23698583 13.88187871 13.68387187 10.67065625 13.94599242 13.71949578 13.32164629 13.87402077 13.58965115 13.71767642 8.965784285 13.72802678 12.57553925 met176 13.71428571 0.032995786 0.445529736 0.368949108 0.155427176 0.445191311 0.411489045 -0.18064079 14.2113941 15.10910381 12.74546894 13.66237816 13.72711611 11.7564501 0 1 1 1 1 4 13.40010343 1.060543613 0.072846095 0 0 1 1 C26H19N3O2 2.978003928 black 0.134203718 0.493728886 0.542170189 0.596677751 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.396547168 0.516495648 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 23773 1 87 11912 39.977001 119.051666 -1449 " 1H-Cyclopenta[b]phenanthrene-4-carboxylic acid, 2,3,4,4a,5,6,8,9,10,11b-decahydro-4,11b-dimethyl-8-(2-methyl-1,3-dithiolan-2-yl)-" C25H32O3S2 551 864 26.30% 114958-39-3 w9n11 729198 O(18)-Phthalane C8H8O 538 818 17.00% w9n11 25747 " 4?-carbomethoxy-20,20-(ethylenedithio)-4?-methyl-18-nor-5?-pregna-8,11,13-trien-15-one" C25H32O3S2 528 813 12.00% 114978-20-0 w9n11 729197 met_457 45758 31467 30659 19643 17997 19309 15096 13160 1630 15782 13489 10238 15014 12328 13472 500 13569 6104 15.48173638 14.94155202 14.90402302 14.26172766 14.13546882 14.23698583 13.88187871 13.68387187 10.67065625 13.94599242 13.71949578 13.32164629 13.87402077 13.58965115 13.71767642 8.965784285 13.72802678 12.57553925 met457 13.71428571 0.032995786 0.445529736 0.368949108 0.155427176 0.445191311 0.411489045 -0.18064079 14.2113941 15.10910381 12.74546894 13.66237816 13.72711611 11.7564501 0 1 1 1 1 4 13.40010343 1.060543613 0.072846095 0 0 1 1 C25H32O3S2 2.978003928 black 0.681332889 0.759718065 0.834861592 0.046098994 0.106588937 -0.05977205 0.055348077 0.050127574 -0.00671523 0.273038327 0.016372021 -0.122155279 -0.036238348 0.075483067 0.001566695 0.050210673 -0.06930978 -0.080208922 1421 1 15 3785 12.71 69.069786 -161 3-Methyl-6-isopropylcyclohex-3-en-1-one C10H16O 925 999 5.34% w9n11 72180 3-Butyl-5-methyl-4-hxen-2-ol C11H22O 925 999 5.34% w9n11 110243 3-Butyl-5-methyl-4-hexen-2-ol C11H22O 925 999 5.34% w9n11 110245 met_30 24524 21898 500 22325 23876 24228 24779 27852 45495 15277 19106 26893 29432 28833 27466 7698 500 10319 14.58190669 14.41851149 8.965784285 14.44637255 14.54327354 14.5643877 14.59683035 14.76549331 15.47342038 13.89907364 14.22173815 14.71494308 14.84509796 14.81543333 14.7453592 12.91026796 8.965784285 13.33301555 met30 15.13419913 0.019238239 0.531016941 -0.309174881 0.767441718 0.751212969 0.587515981 -0.184172957 14.51801126 12.65540082 14.94524801 14.27858496 14.8019635 11.73635593 1 0 1 0 1 3 13.68351064 1.060985857 0.052529598 0 0 1 1 C10H16O 5.434286861 black -1.418631617 -0.726338889 -1.266897303 -1.031289174 0.608607096 0.475337682 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.927645866 -0.967098111 31224 1 9 3785 12.71 69.069786 -623 3-(Bromomethyl)-2-methylbutyrolactone C6H9BrO2 742 890 31.90% w9n11 158265 " 2-(3-Butenyl)-2,5-dihydrofuran" C8H12O 735 881 24.40% w9n11 29323 2-methyl-3-methylene-ctane C10H20 729 808 19.20% 102261-98-3 w9n11 51500 met_740 24524 21898 500 22325 23876 24228 24779 27852 45495 15277 19106 26893 29432 28833 27466 7698 500 10319 14.58190669 14.41851149 8.965784285 14.44637255 14.54327354 14.5643877 14.59683035 14.76549331 15.47342038 13.89907364 14.22173815 14.71494308 14.84509796 14.81543333 14.7453592 12.91026796 8.965784285 13.33301555 met740 15.13419913 0.019238239 0.531016941 -0.309174881 0.767441718 0.751212969 0.587515981 -0.184172957 14.51801126 12.65540082 14.94524801 14.27858496 14.8019635 11.73635593 1 0 1 0 1 3 13.68351064 1.060985857 0.052529598 0 0 1 1 C6H9BrO2 5.434286861 black 0.564708933 0.738801811 0.844975598 1.742519702 1.578093182 1.698269601 1.738934588 1.605660253 1.627998773 0.622237459 0.786505539 0.973344265 1.058557477 1.081181094 1.287356463 1.075532038 1.047192529 1.095721319 32561 1 24 1495 5.027 85.064827 -219 3-Methylbut-3-en-2-ol C6H12O 854 926 41.80% w9n11 11250 5-Nonanone (CAS) C9H18O 843 857 28.60% 502-56-7 w9n11 54512 5-Nonanone (CAS) C9H18O 842 863 28.60% 502-56-7 w9n11 54509 met_788 164111 152354 214535 284233 283056 527328 44022 43475 39802 271241 441313 516144 50651 46659 47671 945135 891256 862852 17.32431242 17.21706785 17.71085351 18.11671454 18.11072798 19.00834108 15.42593707 15.40789841 15.28055331 18.04921574 18.75144272 18.9774141 15.62830313 15.50986777 15.54082427 19.85016089 19.76548036 19.7187536 met788 18.83982684 0.004442869 1.615810378 1.001144095 0.88813116 0.966808022 1.810840314 2.037286085 18.41192787 17.41741126 15.37146293 18.59269085 15.55966506 19.77813161 1 1 0 1 0 3 17.34387234 1.061581145 0.048467697 0 0 1 1 C6H12O 16.92158882 black -1.418631617 -1.255579027 1.882409775 2.4972256 2.438919153 2.529699367 2.267336478 2.183313176 2.1432692 -0.186150958 2.192842631 -0.91438692 2.185798771 2.238202431 2.229484906 -0.937350513 2.144150598 2.121795654 2287 1 10 12015 40.322998 65.038338 110 " Benzo[1,2]phenaleno[4,3-bc]thiophene" C18H10S 805 805 96.90% 82420-77-7 w9n11 348153 " 2-(3,4-Dinitrobenzyl)pyridine" C12H9N3O4 645 645 2.42% w9n11 348852 9-(N-phenylamino)-4-azafluorene C18H14N2 569 569 0.30% w9n11 348177 met_45 500 500 500 500 2330 500 500 500 500 500 500 500 500 1010 500 500 1492 500 8.965784285 8.965784285 8.965784285 8.965784285 11.18611424 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.980139578 8.965784285 8.965784285 10.54303182 8.965784285 met45 8.467532468 0.205811389 -0.809048972 -1.313702649 -0.907767027 -0.812966509 -0.920334869 -0.804645854 9.70589427 8.965784285 8.965784285 8.965784285 9.303902716 9.491533463 1 1 1 1 1 5 9.138557807 1.062081619 0.234348262 0 0 0 0 C18H10S 1.612934088 black -1.418631617 -0.686889123 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30376 1 8 6073 20.386999 122.036369 -181 Luteinone - Hydroxy Derivative C19H23NO4 842 842 47.00% w9n11 540223 " [exo-5-(Chloromethyl)-1,2,3,4,endo-5-pentamethylcyclopentadien](pentamethylcyclopentadienyl)cobalt" C21H32ClCo 791 791 9.47% 79826-54-3 w9n11 641286 " (2R*,8aS*)-1-Benzyl-3(E)-benzylidene-4-methyl-2-isopropyl-1,2,3,5,6,7,8,8a-octahydroquinoline" C27H33N 785 785 7.44% w9n11 629482 met_687 22991 49671 45858 39525 29680 29572 24385 17256 25206 20479 27295 500 28361 20538 36253 9327 13628 13054 14.4887816 15.60011617 15.48488582 15.27047784 14.85720347 14.8519442 14.57370635 14.07481046 14.62147957 14.32185765 14.73634908 8.965784285 14.79162078 14.32600808 15.14581277 13.1871974 13.73428623 13.67220432 met687 12.51948052 0.05133394 0.663458006 0.389695892 0.62233878 0.737597886 0.122675528 0.311246387 14.9932085 15.19126119 14.42333213 12.67466367 14.75448054 13.53122932 0 1 1 1 1 4 14.11499337 1.0622186 0.098141078 0 0 1 1 C19H23NO4 5.985989846 black 0.340566621 0.164821007 0.310663599 -0.087625076 0.061203041 0.196633785 0.195527499 0.226524515 -0.894633495 0.253988989 0.153753308 0.208383745 0.260656811 0.115270688 -0.914764625 0.125325467 0.094803792 -0.006678427 2526 1 15 13443 45.114002 66.951759 -1176 " 10,10-Dichloro-10-(4'-methylphenyl)phenoxa-10.lamda.(5)-bismine" C19H15BiCl2O 419 917 41.70% w9n11 784499 4-chlorophenyl allenyl ether C9H7ClO 396 586 15.20% w9n11 98303 9-Benzyl-6-(?-ethoxyvinyl)purne C16H16N4O 386 424 10.70% w9n11 409465 met_51 500 500 500 684 500 1178 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 9.417852515 8.965784285 10.20212382 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met51 10.94372294 0.090131393 -0.860017848 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.528586874 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.062772265 0.138781861 0 0 0 0 C19H15BiCl2O 1.484057189 black 0.359162617 0.376364524 0.413114985 0.446800379 0.442620438 0.330813341 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 0.263553718 0.254795672 0.575899043 0.44836687 0.480007653 17065 0.999999 265 12652 42.460003 223.132828 -314 3-(5-Bromoindol-3-yl)succinimide C12H9BrN2O2 663 769 91.70% w9n11 441618 2-ETHYL-3-PHENYLBENZO(B)THIOPHENE C16H14S 548 621 5.50% 59855-99-1 w9n11 291032 3-(2-Chlorophenyl)-1-(4-methylphenyl)-1-propanone C16H15ClO 495 858 1.08% w9n11 347547 met_295 48904 42841 34983 17620 17264 11300 3114 6653 6611 9656 8215 4215 6595 7981 9148 500 9045 12841 15.57766485 15.38670454 15.09436639 14.1049263 14.07547915 13.46403515 11.60455323 12.69978932 12.6906528 13.23720996 13.00404486 12.04131692 12.68715694 12.96235381 13.15924065 8.965784285 13.14290479 13.64846994 met295 14.40692641 0.025406573 0.353905788 0.43507938 0.034123501 0.220521343 0.154856098 -0.136086891 13.8814802 15.35291193 12.33166512 12.76085725 12.93625047 11.919053 0 1 1 1 1 4 13.06014755 1.062888466 0.062735138 0 0 1 1 C12H9BrN2O2 5.255129822 black 0.676988081 -1.255579027 0.60286322 -1.031289174 0.610505649 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 0.522541726 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.754787955 -0.944790729 0.654285125 24220 1 84 12652 42.460003 223.132828 -1449 " 3-Cyano-4,6-diphenyl-3,4-dihydro-2H-thiopyran" C18H15NS 575 678 48.80% 67254-61-9 w9n11 401570 endo-4-Cyano-endo-7-phenylbicyclo[3.2.1]oct-2-en-8-one C15H13NO 548 920 14.40% w9n11 247202 " (2E)-N,N-Diethyl-1-(4-methoxyphenyl)-3-phenyl-2-propen-1-amine" C20H25NO 533 921 8.70% w9n11 452130 met_476 48904 42841 34983 17620 17264 11300 3114 6653 6611 9656 8215 4215 6595 7981 9148 500 9045 12841 15.57766485 15.38670454 15.09436639 14.1049263 14.07547915 13.46403515 11.60455323 12.69978932 12.6906528 13.23720996 13.00404486 12.04131692 12.68715694 12.96235381 13.15924065 8.965784285 13.14290479 13.64846994 met476 14.40692641 0.025406573 0.353905788 0.43507938 0.034123501 0.220521343 0.154856098 -0.136086891 13.8814802 15.35291193 12.33166512 12.76085725 12.93625047 11.919053 0 1 1 1 1 4 13.06014755 1.062888466 0.062735138 0 0 1 1 C18H15NS 5.255129822 black -0.265911507 0.648332716 0.844776699 0.609278183 0.471814321 0.434648437 0.659240295 0.479666831 0.527587245 0.840077377 0.520566054 0.426107793 0.573994728 0.56484508 0.472613303 0.788742497 0.541734474 0.738983217 40134 1 22 7118 23.893 115.054131 -122 2-Naphthalenol (CAS) C10H8O 904 945 33.30% 135-19-3 w9n11 58117 4-Phenylbut-3-ynylamine C10H11N 902 944 30.70% w9n11 59019 1-Naphthalenol (CAS) C10H8O 883 924 14.90% 90-15-3 w9n11 58102 met_897 10318 19228 14987 20209 4739 4321 6071 500 500 6349 5298 4637 5368 500 6929 6731 7245 6905 13.33287573 14.23092109 13.871424 14.30271031 12.21036695 12.07714952 12.56771846 8.965784285 8.965784285 12.63231366 12.37123213 12.17897601 12.39016896 8.965784285 12.75843144 12.71660514 12.82276997 12.7534257 met897 8.45021645 0.20693893 0.069959702 0.011908945 -0.565624891 -0.226551441 0.05204596 0.099582623 12.86340893 13.81174027 10.16642901 12.39417393 11.37146156 12.76426694 0 1 1 1 1 4 12.10161434 1.062949831 0.23538489 0 0 0 0 C10H8O 4.815390742 black 0.080901877 0.177763318 -0.447749225 -1.031289174 0.479765238 0.491481635 0.6358308 0.667602692 0.842944874 0.447264628 0.574945015 0.690061493 0.693010996 0.66503432 0.654653015 0.212423513 -0.944790729 0.247467658 8307 1 34 12252 41.118 151.075836 -1449 [((10'-Methyl-trans-2'?-decalinyl)oxy)thiocarbonyl]imidazole C15H22N2OS 574 897 28.20% w9n11 403636 ?-Cedrol C15H26O 553 925 12.00% 77-53-2 w9n11 244550 " Hydrazinecarboxamide, 2-(1,7,7-trimethylbicyclo[2.2.1]hept-2-ylidene)- (CAS)" C11H19N3O 551 679 11.10% 4581-48-0 w9n11 206771 met_124 500 14107 500 13944 13889 11362 9677 9829 8750 15754 10161 7421 10265 8952 10286 15881 13628 14004 8.965784285 13.7841236 8.965784285 13.76735685 13.76165511 13.47192919 13.24034415 13.26282893 13.0950673 13.94343056 13.31075477 12.85739789 13.32544601 13.12799432 13.32839444 13.95501414 13.73428623 13.77355135 met124 14.52813853 0.02426195 0.293983788 -0.884008281 0.279213477 0.312505354 0.328738896 0.391611867 13.66698038 10.57189739 13.19941346 13.37052774 13.26061159 13.82095057 1 1 1 1 0 4 12.84468015 1.06401874 0.061162684 0 0 1 1 C15H22N2OS 3.674201955 black 0.583034201 0.716145846 0.680655648 0.628110255 0.435479986 0.286827283 0.346048833 0.152685669 0.049095349 0.307759672 0.061103225 0.161112892 0.228605477 0.231823362 0.071401641 0.392897119 0.259238421 0.499876278 43724 1 66 7585 25.459999 148.112076 -138 1-Allyl-5-methoxy-2-methylpyridinium tetrafluorofluoroborate C10H13NO 892 892 26.90% w9n11 92682 " 2,3-Diacetylpyridine" C9H9NO2 885 945 20.60% w9n11 92360 " 3-Isopropyl-2,4,5-trimethylpyridine" C11H17N 881 943 17.40% 89406-85-9 w9n11 92760 met_958 351835 300873 333854 137495 36978 44355 56714 28166 29589 29024 9898 8086 16167 16233 28843 6662 9193 15579 18.42453948 18.19879512 18.3488578 17.06901963 15.17437958 15.43680912 15.79141729 14.78166707 14.85277332 14.82495874 13.27292133 12.98121049 13.98076437 13.98664203 14.81593361 12.70173964 13.16632003 13.92731501 met958 17.64502165 0.007183323 0.914204857 1.249147845 0.825104261 0.597518662 0.420779687 0.237452142 15.89340278 18.32406413 15.14195256 13.69303019 14.26111334 13.26512489 0 1 1 1 1 4 14.93705702 1.064025045 0.048467697 0 0 1 1 C10H13NO 5.817442334 black -0.042440025 1.149959732 0.934237467 -1.031289174 -1.021077498 -0.996562187 0.206837839 -0.899620229 -0.894633495 0.777948016 -0.89416719 -0.91438692 -0.912222436 0.991363392 0.819504535 -0.937350513 1.263985324 -0.967098111 13988 1 141 1564 5.258 93.99939 122 " exo-(c-4a,c-8a)-1,4,4a,5,8,8a-Hexahydro-10,10-dimethyl-r-1,c-4:t-5,t-8-dimethanophthalazine" C12H16N2 974 999 43.90% 89703-41-3 w9n11 151255 2-Cyclopentene-1-ethanol acetate C9H14O2 969 994 35.40% w9n11 75365 Methanesulphinic acid methyl ester C2H6O2S 942 946 10.40% w9n11 7445 met_237 8.21E+06 8.38E+06 8.39E+06 2.71E+06 8.21E+06 8.05E+06 8.17E+06 8.18E+06 7.89E+06 7.69E+06 7.76E+06 500 8.16E+06 8.21E+06 7.95E+06 500 7.68E+06 7.85E+06 22.96895079 22.99851881 23.00023938 21.36986142 22.96895079 22.94055735 22.96190465 22.96366941 22.91159387 22.87455217 22.88762522 8.965784285 22.96013772 22.96895079 22.92252343 8.965784285 22.87267488 22.90426122 met237 13.93939394 0.030320543 2.735029371 2.52613485 3.011341238 3.070241754 1.689636496 1.607727532 22.42645652 22.98923633 22.94572264 18.24265389 22.95053731 18.24757346 0 0 1 0 1 2 21.07514473 1.064118743 0.069049304 0 0 1 1 C12H16N2 17.87740396 black 0.291454261 0.425194928 0.415866966 -0.347960267 -0.548130891 -0.579471374 -0.463112541 -0.848294171 -0.894633495 -0.531667271 -0.89416719 -0.525909612 -0.59683034 -0.637615905 -0.51369011 -0.549646919 -0.944790729 -0.967098111 13797 1 82 10954 36.763 135.080704 -871 2-(2'-Hydroxyphenyl)benzyl Alcohol[2'-Hydroxy-2-biphenylmethanol] C13H12O2 563 799 26.80% 134906-85-7 w9n11 182602 " 2-(2'-Hydroxyphenyl)benzyl Alcohol(2'-Hydroxy(1,1'-biphenyl)-2-methanol)" C13H12O2 563 799 26.80% w9n11 182604 " 1-Adamantanecarboxylic acid, 3-tridecyl ester" C24H42O2 508 606 5.20% mainlib 121461 met_232 13575 9443 8762 6923 6845 6656 500 4664 3616 7393 4511 500 5597 4624 500 6923 7055 7146 13.72866458 13.20502956 13.0970445 12.75718163 12.74083483 12.70043972 8.965784285 12.18735207 11.82017896 12.8519442 12.13923157 8.965784285 12.45043803 12.17492568 8.965784285 12.75718163 12.78443037 12.8029202 met232 13.38528139 0.037309687 0.033533304 -0.114575344 -0.344569944 -0.27557948 -0.257489001 0.104349883 12.73281873 13.34357954 10.99110511 11.31898668 11.19704933 12.78151073 0 1 1 1 0 3 11.92644628 1.067612131 0.078684242 0 0 1 1 C13H12O2 3.674365639 black -0.122361268 -0.306637704 -0.147515876 0.257395074 0.199055128 0.222700739 0.194245425 0.159697289 0.098592102 0.413185914 0.244655832 0.152172152 0.293767715 0.227893337 0.173377105 0.337061153 0.260359419 0.267948807 15780 1 8 14502 48.667 122.046364 -429 " (E)-4,8-Dimethyl-3,7-nonadienoic acid" C11H18O2 720 791 50.40% w9n11 136752 " 6-Hydroxynicotinic acid, ethyl ester" C8H9NO3 712 749 37.60% 18617-50-0 mainlib 104315 " 6-Hydroxynicotinic acid, ethyl ester" C8H9NO3 711 749 37.60% 18617-50-0 w9n11 101413 met_259 500 500 500 2641 500 500 959 500 500 500 500 500 500 500 500 500 775 964 8.965784285 8.965784285 8.965784285 11.36686859 8.965784285 8.965784285 9.905387005 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.5980525 9.912889336 met259 9.471861472 0.148727975 -0.793269291 -1.313702649 -0.818515623 -0.909665007 -0.920334869 -0.804735055 9.766145718 8.965784285 9.278985191 8.965784285 8.965784285 9.49224204 1 1 1 1 1 5 9.133716017 1.069241227 0.197886007 0 0 0 0 C11H18O2 2.507784823 black -0.298973798 -0.209262783 -0.236409999 -0.094293626 -0.128373953 -0.996562187 -0.064300675 -0.114869399 -0.123577487 -0.159098647 -0.094842363 -0.08586165 -0.103222936 0.009027401 -0.012618105 -0.234074796 -0.179316773 -0.203545931 1905 1 9 2664 8.949 71.085335 -544 isobutanoic acid 2-chloroethyl ester C6H11ClO2 657 667 59.80% 33662-96-3 w9n11 65492 " Butanoic acid, pent-2-en-4-ynyl ester" C9H12O2 630 630 17.60% mainlib 38464 " Butanoic acid, pent-2-en-4-ynyl ester" C9H12O2 630 630 17.60% w9n11 70717 met_39 8634 500 500 789 6679 7008 8084 500 16412 500 500 7275 9707 8789 8544 500 500 500 13.07581338 8.965784285 8.965784285 9.62388149 12.7054164 12.77478706 12.98085361 8.965784285 14.00246344 8.965784285 8.965784285 12.82873153 13.24480978 13.10148331 13.06069593 8.965784285 8.965784285 8.965784285 met39 12.32900433 0.05501894 -0.253956505 -0.934426539 -0.061270201 0.276929725 -0.549001678 -0.949746451 11.70136165 10.33579398 11.98303378 10.25343337 13.13566301 8.965784285 1 0 1 0 1 3 10.93474168 1.070108649 0.103722663 0 0 0 0 C6H11ClO2 7.94338306 black 0.165541455 0.250792829 0.17803553 0.065107682 -0.188500734 -0.126384084 -0.32124312 -0.899620229 -0.894633495 -0.952450498 -0.521534364 -0.543616347 -0.390584897 -0.902007961 -0.355084726 -0.937350513 -0.944790729 -0.628010071 10688 1 18 12016 40.326 84.08371 -1323 " (+ )-2-bromo-3-(3,5-dihydroxy-2-methylphenyl)butane" C11H15BrO2 507 728 28.90% 110087-25-7 w9n11 345539 " [1R-(1?,2?,3?,6?,7?,8?)]-8-Hydroxy-3,7-dimethyl-7-(4-methylpentyl)bicyclo[4.2.0]octane-2-acetic acid" C18H32O3 507 613 28.90% 77982-21-9 w9n11 454867 " 2-Ethoxy-4,4,5,5-tetramethyloxazoline" C9H17NO2 472 746 7.25% 52856-01-6 mainlib 54142 met_171 500 500 500 2159 500 500 500 500 500 500 500 500 500 500 500 948 500 500 8.965784285 8.965784285 8.965784285 11.07614753 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.888743249 8.965784285 8.965784285 met171 8.415584416 0.209209484 -0.820274807 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.864313397 9.669238699 8.965784285 8.965784285 8.965784285 8.965784285 9.273437273 1 1 1 1 1 5 9.027314882 1.071109053 0.237718113 0 0 0 0 C11H15BrO2 2.085099192 black -0.198416355 -0.347935751 -0.273932319 -1.031289174 -1.021077498 -0.261507267 -0.929047357 -0.189151318 -0.894633495 -0.802129701 -0.256058444 0.268982755 -0.062841215 -0.320645681 -0.25076665 -0.063727654 -0.944790729 -0.967098111 28656 1 36 12960 43.493999 249.148819 -1682 " 3,4-Diphenyl-5,6-dihydrobenzo[h]thiochroman" C25H22S 421 701 35.80% 71436-27-6 w9n11 596730 " 7-Methoxy-5H,7H-[2]-benzopyrano-(4,3b)[1]-5-benzopyranone" C17H12O4 392 842 10.10% 63154-66-5 w9n11 409868 " [2'-(3""-bromo-2""-(trimethylsilyloxypropyl)-2'-methycyclohexyl]propanedinitrile" C16H27BrN2OSi 384 713 7.56% 131581-10-7 w9n11 625760 met_610 500 3849 4109 3567 2663 500 1429 500 500 500 500 500 500 500 500 3260 2994 3118 8.965784285 11.91026796 12.00457162 11.8004955 11.37883671 8.965784285 10.4807902 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.67065625 11.54785851 11.60640521 met610 13.95670996 0.030123494 -0.527738366 -0.770460881 -0.763858966 -0.909665007 -0.920334869 -0.219698296 10.71503883 10.96020795 9.470786257 8.965784285 8.965784285 11.60830666 0 1 1 1 0 3 9.994173887 1.072128517 0.06903566 0 0 1 1 C25H22S 5.728349306 black -1.418631617 -0.129145043 -0.661954977 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 40162 1 9 1066 3.588 55.054462 146 p-methylsulfonylphenyl trichloromethanesulfonate C8H7Cl3O5S2 920 966 61.10% w9n11 589829 " 1-PHENYL-1-MERCAPTO-1-CYCLOHEXYL-2,2-DIMETHYL PENTANE" C19H30S 876 921 13.20% w9n11 438873 " cis-1-Phenyl-1,2-difluorobenzocycloheptane" C17H16F2 862 904 8.28% w9n11 347930 met_899 77627 65461 68494 83266 78174 88450 14835 9194 10052 36974 57854 53542 30003 31778 37510 61160 58738 62203 16.24427091 15.99834802 16.06368999 16.3454399 16.25440124 16.43257452 13.85671731 13.16647695 13.29519496 15.17422351 15.82012909 15.70838341 14.87281914 14.95574071 15.19498764 15.90030079 15.84200652 15.92469654 met899 18.7012987 0.004698991 1.039864603 0.640664567 0.347281766 0.809952832 0.952138856 0.962828147 16.34413855 16.10210298 13.43946307 15.56757867 15.00784916 15.88900128 1 1 1 1 1 5 15.20119903 1.075187458 0.048467697 0 0 1 1 C8H7Cl3O5S2 15.34405295 black -0.209637652 0.153038851 0.092325636 0.455976059 -0.112463485 -0.133633469 0.097379052 -0.899620229 -0.894633495 0.091264163 0.052638038 0.012235679 0.055224675 -0.902007961 0.167128962 0.104225852 0.119692009 0.074830009 47057 1 13 4326 14.525 266.998444 -197 " 2-(2-Pyridyl)-3-(trimethylsilyl)-5,6,7,8-tetrahydroquinoline" C17H22N2Si 874 874 31.60% w9n11 415918 2-[2'-(p-Chlorophenyl)-1'-methylethenyl]-benzimidazole C16H13ClN2 867 867 24.20% w9n11 375967 2-[2'-(p-Chlorophenyl)-1'-methylethenyl]-benzimidazole C16H13ClN2 864 864 21.40% w9n11 375968 met_1032 9447 4987 7771 5823 5219 14116 6696 7390 7294 500 4095 500 6726 2893 3581 4663 4733 4115 13.20564054 12.28395649 12.92388455 12.5075469 12.34955769 13.78504371 12.70908381 12.85135865 12.83249448 8.965784285 11.99964774 8.965784285 12.71553306 11.49835061 11.8061468 12.18704271 12.20853921 12.00667672 met1032 14.54545455 0.024102494 0.074090559 -0.260973331 0.166235568 -0.045031396 -0.639169914 -0.074416242 12.8807161 12.80449386 12.79764565 9.977072102 12.00667682 12.13408621 1 1 1 1 1 5 11.94399493 1.078426119 0.061044635 0 0 1 1 C17H22N2Si 18.3819927 black -0.244861685 -0.367845838 -0.170212471 -0.044290221 -0.073484464 0.340046361 0.137663279 0.184464042 0.176579382 -0.952450498 -0.050672323 -0.91438692 0.147145589 -0.177719255 -0.104520522 -0.04282988 -0.049828467 -0.130590378 28788 1 37 12471 41.853001 235.137146 -1558 " [.eta(4)-1,4-Hexadiene]-[.eta(5).-pentamethylcyclopentadienyl ] cobalt" C16H25Co 503 938 21.40% w9n11 398835 [.eta(6).-Hexamethylbenzene ][.eta(5).-pentamethylcyclopentadienyl ] cobalt C16H25Co 498 929 17.30% w9n11 398834 [ .eta(3).-Allyl]-[.eta(5).-pentamethylcyclopentadienyl] cobalt C13H20Co 495 923 15.30% w9n11 280327 met_615 27995 17458 500 12366 13796 13022 4457 500 6238 11729 7876 7341 6842 5668 6702 13754 13273 15243 14.77288156 14.09160067 8.965784285 13.59409129 13.75196241 13.66866342 12.12185725 8.965784285 12.60686784 13.5177924 12.9432474 12.84176089 12.74020239 12.46862404 12.71037597 13.74756363 13.69620687 13.89585925 met615 17.62770563 0.00723315 0.295172009 -0.320705157 -0.271741066 0.135768327 0.25278941 0.380121277 13.67157238 12.61008884 11.23150312 13.10093356 12.63973413 13.77987658 1 1 1 1 0 4 12.67242725 1.078844022 0.048467697 0 0 1 1 C16H25Co 5.618166927 black -1.418631617 -1.255579027 -1.266897303 0.038079044 0.141883077 0.854659733 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 42051 1 110 12330 41.380001 179.107178 120 " 5-[(Hydroxyimino)methyl]-1,2,3,4,5-pentamethylcyclopentadiene" C11H17NO 900 963 68.40% w9n11 128792 (R)-(-)-2-(3'-Methoxyphenyl)propionamide C10H13NO2 848 912 13.70% w9n11 128486 " 7-Ethyl-4,5-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-ol" C12H16O3 832 896 7.87% w9n11 203721 met_930 1.42E+06 975436 873120 553345 514172 476705 500 369307 323899 500 361409 283302 373533 349882 369525 493859 504924 521841 20.4374595 19.89568769 19.73582042 19.07781973 18.97189152 18.86273723 8.965784285 18.49446108 18.30518449 8.965784285 18.46327291 18.11198126 18.51087618 18.41650892 18.49531245 18.91373968 18.94570673 18.99325077 met930 11.58441558 0.071908664 1.772014781 1.714325342 0.840853251 1.796290067 0.839045762 1.808665657 18.97081616 20.02298921 15.25514329 15.18034615 18.47423252 18.95089906 0 1 1 1 1 4 17.57672204 1.079314796 0.124918256 0 0 0 0 C11H17NO 4.328351225 black 1.921021795 1.805274555 1.900178594 2.001446459 2.018942871 2.052691957 2.059030523 2.002145072 1.950003901 2.222881268 2.058953044 2.013574767 2.145636399 2.109974141 2.066041533 2.177460304 2.137285482 2.097942475 33895 1 15 6389 21.446999 105.033707 113 " 2,3,4-Tri-O-benzoyl-?D-glucopyranosylamine hydrochloride" C27H26ClNO8 936 952 44.20% w9n11 780988 " Methyl 2-(benzoyloxymethyl)-1-epi-carboxy-4-(3,4,5-trimethoxyphenyl)-6,7-(methylenedioxy)-1,2-dihydronaphthylene-4-carboxylate " C31H30O11 931 947 35.60% w9n11 795304 (S)-(-)-N-Butyl-1-phenylethyl carbamate C13H19NO2 894 910 8.67% w9n11 240160 met_810 500 500 500 450733 500 251501 430526 404829 434199 500 388258 500 346988 500 500 422935 347839 430530 8.965784285 8.965784285 8.965784285 18.78191355 8.965784285 17.94020461 18.71574084 18.62695312 18.72799688 8.965784285 18.56665613 8.965784285 18.40452624 8.965784285 8.965784285 18.69007643 18.40806017 18.71575424 met810 16.83116883 0.009924167 0.725202432 -1.313702649 1.818352919 -0.020796444 -0.030568818 1.713055886 15.22930082 8.965784285 18.69023028 12.1660749 12.1120316 18.60463028 1 0 1 1 0 3 14.10775027 1.079498894 0.048467697 0 0 1 1 C27H26ClNO8 4.897361491 black -1.418631617 -1.255579027 -0.879754825 0.571765721 0.785992507 1.009869957 -0.929047357 -0.899620229 -0.894633495 0.949947472 1.285847944 1.398923763 2.193870044 2.176416401 2.196723793 1.82856634 1.869054329 1.762137175 30757 0.999816 150 14596 48.983002 85.101311 -1823 " Ethyl 5-(4""-chlorobenzoylamino)-1,2,3-selenadiazole-4-carboxylate" C12H10ClN3O3Se 333 657 49.40% w9n11 605000 " [1R-[1?(1R*,3R*),3a?,4?,7a?)]]-?-[4-(1-ethoxyethoxy)-3-fluoro-4-methylpentyl]octahydro-4-[(tetrahydro-2H-pyran-2-yl)oxy]-7a-methyl-" C29H51FO6 304 851 14.00% 112138-97-3 w9n11 775995 " 1,1,2,2,3,3,4,4,5,5,6,6-Dodecafluorododecane" C12H14F12 286 907 7.21% w9n11 653484 met_716 500 484067 500 500 500 15629 500 500 500 500 500 500 500 500 4348 500 500 500 8.965784285 18.88484722 8.965784285 8.965784285 8.965784285 13.93193785 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.08613623 8.965784285 8.965784285 8.965784285 met716 4.70995671 0.58151429 -0.557193207 -0.429131181 -0.907767027 -0.612960304 -0.920334869 -0.949746451 10.62116881 12.2721386 8.965784285 8.965784285 10.0059016 8.965784285 0 1 1 1 1 4 9.83507861 1.07992719 0.614387417 0 0 0 0 C12H10ClN3O3Se 1.737364137 black -0.935298107 -1.255579027 -1.266897303 -0.933299322 -1.021077498 -0.996562187 -0.875179268 -0.774081046 -0.771739062 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10635 1 60 10908 36.609001 135.081116 -146 " 1,6-bis(Acetoxy)-6-[6'-methyl(o-acetyl)salicyloxy]-2-(acetoxymethyl)-2-cyclohexen-1-one" C23H22O10 733 914 96.50% w9n11 741022 " (RS,RS)-1-Dimethyl(phenyl)silyl-1,2-epoxypropane" C11H16OSi 573 948 2.41% w9n11 160050 " 6-Acetoxy-14,15,20-tris-nor-Labdane-8,13-dione" C22H34O6 500 827 0.32% w9n11 667157 met_168 13940 8802 9369 6293 5687 6798 500 4036 3662 6783 500 500 5085 4114 500 7347 6624 6620 13.76694294 13.10361566 13.19367935 12.61953223 12.47345209 12.73089465 8.965784285 11.97871046 11.83841608 12.72770778 8.965784285 8.965784285 12.31203206 12.00632608 8.965784285 12.84293956 12.69348696 12.6926155 met168 13.52380952 0.035432196 -0.001396942 -0.111161989 -0.362289671 -0.304686098 -0.563378349 0.093807133 12.60795965 13.35474598 10.92763694 10.21975878 11.09471414 12.74301401 0 1 1 1 0 3 11.66797397 1.080561174 0.075756412 0 0 1 1 C23H22O10 3.689833437 black -0.093616892 0.148840807 -0.369854078 -0.131542602 -0.173055015 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.143454113 -0.346012772 -0.293270949 -0.912222436 -0.234508353 -0.914764625 -0.143378033 -0.944790729 -0.192684752 35414 1 12 5758 19.330002 83.085457 -897 1-Cyclobutylcyclopropanol C7H12O 706 882 32.00% w9n11 18336 4-methoxybut-1-yne C5H8O 690 866 18.40% 36678-08-7 w9n11 4288 1-Ethenyl-2-ethoxycyclopropane C7H12O 681 830 13.40% w9n11 18315 met_824 11778 500 500 10281 500 500 500 500 23557 500 500 500 500 500 500 500 500 500 13.52380696 8.965784285 8.965784285 13.32769298 8.965784285 8.965784285 8.965784285 8.965784285 14.5238682 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met824 5.333333333 0.501824925 -0.611125367 -0.893085405 -0.394506334 -0.909665007 -0.920334869 -0.949746451 10.41975385 10.48512518 10.81847892 8.965784285 8.965784285 8.965784285 0 0 1 1 1 3 9.640191391 1.080865869 0.535411633 0 0 0 0 C7H12O 4.298264273 black 1.340703229 1.381950897 1.398276663 1.512412779 1.441908341 1.410062578 1.70610752 1.673215901 1.598669384 1.687640114 1.636386579 1.932332062 1.745470846 1.749119833 1.719799018 1.736498747 1.619289053 1.611269855 20790 1 15 6852 23 136.112274 -119 " 3-Methyl-,2,3,5,6-Tetrahydro-7(1H)-indolizinone" C9H13NO 872 903 49.20% 141346-16-9 w9n11 68784 2-[(methoxymethyl)carbonyl]pyridine C8H9NO2 821 851 9.92% 105729-06-4 w9n11 68194 5-Acetylimidoyl-4-amino-6-methylpyrimidine C7H9N3O 819 849 9.15% w9n11 68131 met_372 500 500 500 2292 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 11.16239133 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met372 14.64935065 0.02316651 -0.812263491 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.697986633 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.081666291 0.058949523 0 0 1 1 C9H13NO 5.917924957 black -0.623039664 -0.3261437 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 14094 1 29 7360 24.705002 94.043068 -760 " 1-[2?-hydroxy-4-(hydroxymethyl)cyclopent-3-en-1?-yl]pyrimidine-2,4(1H,3H)-dione" C18H12N2O4 563 763 37.90% w9n11 517625 " (1R,2S,5S)-7,7-Ethylenedioxy-2-methylbicyclo[3.3.0]octan-3-one" C11H16O3 558 678 30.60% w9n11 171431 4-dimethylaminobut-2-yn-1-ol C6H11NO 498 703 5.42% w9n11 19106 met_238 5137 4879 8942 1911 1686 2248 500 778 500 500 960 969 500 500 500 500 1469 1468 12.32671036 12.25236977 13.12638183 10.90011206 10.71938882 11.13442632 8.965784285 9.603626345 8.965784285 8.965784285 9.906890596 9.920352855 8.965784285 8.965784285 8.965784285 8.965784285 10.52061868 10.51963625 met238 12.70995671 0.047880175 -0.472444675 -0.326196227 -0.848447222 -0.909665007 -0.741357598 -0.664226665 10.91797573 12.56848732 9.178398305 9.597675912 8.965784285 10.00201307 0 1 1 1 1 4 10.06247178 1.085019265 0.093014534 0 0 1 1 C18H12N2O4 3.806640777 black 2.337415768 2.338957265 2.453600855 2.341588594 2.798488034 2.468019431 2.492938628 2.539795586 2.87249882 2.509338658 2.897932902 -0.91438692 2.939844383 2.996112475 2.459791622 2.847678052 2.817630395 2.784897147 30640 1 46 12759 42.818996 281.051727 -907 2-[Hydroxy(4'-nitrophenyl)methyl]-11-phenoxyprop-2-en-1-one C16H13NO5 600 833 30.60% w9n11 462394 " Methyl 2,3-Dideoxy-4-O-propargyl-6-O-(tert-butyldimethylsilyl)-?-D-erythro-hex-2-enopyranoside" C16H28O4Si 596 794 25.90% w9n11 496505 1-( 6'-Chloro-2'-methyl-4'-phenylquinolin-3'-yl)-ethanone C18H14ClNO 584 709 17.20% w9n11 451531 met_702 26372 28618 27390 22381 18468 13411 12680 12528 11518 22334 12410 500 12370 500 500 14844 12567 17207 14.68671937 14.80463523 14.74136165 14.44998688 14.17274002 13.7111292 13.63026713 13.6128685 13.49160261 14.44695404 13.5992155 8.965784285 13.59455788 8.965784285 8.965784285 13.85759229 13.61735267 14.07070797 met702 7.757575758 0.256407389 0.417881593 0.268351283 0.385423618 -0.473762495 0.029161035 0.399084552 14.11128536 14.74423875 13.57824608 12.33731794 10.50870882 13.84855097 0 1 1 1 1 4 13.00341251 1.085198624 0.285952274 0 0 0 0 C16H13NO5 6.56371595 black 1.632821811 1.233469779 1.271546723 -0.039827234 0.580754555 0.540774091 0.541153112 1.270979833 0.917824692 0.826009586 -0.89416719 0.689938322 0.620429612 -0.902007961 -0.914764625 0.916719123 0.892387213 0.816155639 17062 0.999909 259 12572 42.192001 73.031639 -192 N-(p-Chlorophenyl)-[1-(t-butylsulfinyl)-2-naphthyl]methanimine C21H20ClNOS 648 657 92.90% w9n11 624663 " 2-(5-HYDROXY-1,6-DIMETHYL-4,11-DIOXO-4,11-DIHYDRO-1H-ISOCHROMANO(7,6-F)INDAZOL-8-YL)ACETIC ACID METHYL " C19H18N2O6 464 582 1.52% 55051-12-2 w9n11 626171 " Tetrasiloxane, decamethyl- (CAS)" C10H30O3Si4 446 840 0.78% 141-62-8 w9n11 490134 met_294 93938 74656 63597 34382 32479 27754 21798 20760 16685 500 500 19484 21246 500 19584 33306 32393 35874 16.51942126 16.18797059 15.95667109 15.06936585 14.98721959 14.76040809 14.41190815 14.34151882 14.02626407 8.965784285 8.965784285 14.25000227 14.37490363 8.965784285 14.25738784 15.02349448 14.98339447 15.130651 met294 11.96536797 0.062745877 0.648450567 0.67308192 0.576808788 0.102886868 -0.41237931 0.729867895 14.93899784 16.22135431 14.25989701 10.72719028 12.53269192 15.04584665 0 1 1 1 0 3 13.75739603 1.085888478 0.113930537 0 0 0 0 C21H20ClNOS 1.730935658 black 0.528032678 0.518321842 0.500448288 0.544122477 -1.021077498 -0.035428427 0.020291488 0.490811977 0.434132968 -0.952450498 0.51770293 0.410867814 -0.053514816 0.059103044 0.309881739 -0.937350513 -0.944790729 0.355565902 24078 0.90741 78 12572 42.192001 73.031639 -1558 4-Trifluoromethyl-6-pentyl-2-phenylpyrimidine C16H17F3N2 478 574 33.10% w9n11 448247 " Silane, trimethyl-2-propenyl- (CAS)" C6H14Si 465 809 21.40% 762-72-1 w9n11 20278 " 4-Cyclohexyl-6-methyl-5,6-dihydro-2(3H)-benzo[f]isoquinolone" C20H23NO 457 502 16.00% w9n11 446700 met_465 93938 74656 63597 34382 32479 27754 21798 20760 16685 500 500 19484 21246 500 19584 33306 32393 35874 16.51942126 16.18797059 15.95667109 15.06936585 14.98721959 14.76040809 14.41190815 14.34151882 14.02626407 8.965784285 8.965784285 14.25000227 14.37490363 8.965784285 14.25738784 15.02349448 14.98339447 15.130651 met465 11.96536797 0.062745877 0.648450567 0.67308192 0.576808788 0.102886868 -0.41237931 0.729867895 14.93899784 16.22135431 14.25989701 10.72719028 12.53269192 15.04584665 0 1 1 1 0 3 13.75739603 1.085888478 0.113930537 0 0 0 0 C16H17F3N2 1.730935658 black 1.175373126 1.220638377 1.241930007 0.508563163 0.409702723 0.412993517 0.627988847 0.581022326 0.527678309 0.722242517 0.569618527 0.353499332 0.444245296 0.482345042 0.504299797 0.605238756 0.513509604 0.428946384 10629 0.901851 57 10561 35.445 73.033821 -1774 " Undecanoic acid, 11-phenoxy- (CAS)" C17H26O3 456 518 14.40% 7170-44-7 w9n11 404609 Chloromethyl 8-chloro-octanoate C9H16Cl2O2 439 583 7.84% 80418-70-8 mainlib 20384 Chloromethyl 8-chloro-octanoate C9H16Cl2O2 439 583 7.84% 80418-70-8 w9n11 253775 met_167 9188 3690 500 2345 2985 500 500 500 500 500 500 2041 500 500 500 2441 500 500 13.16553514 11.8494051 8.965784285 11.19537221 11.54351522 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.99506047 8.965784285 8.965784285 8.965784285 11.25325658 8.965784285 8.965784285 met167 1.090909091 0.981930142 -0.56857697 -0.668988724 -0.907767027 -0.909665007 -0.725266816 -0.73800817 10.5682239 11.32690818 8.965784285 9.642209679 8.965784285 9.72827505 0 1 1 1 1 4 9.725792295 1.086618301 0.981930142 0 0 0 0 C17H26O3 2.06048303 black -0.034921595 -0.129353599 -0.32190685 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 10863 1 9 5405 18.146 57.06992 -458 " 3,3,4,4-Tetraethylhexane" C14H30 777 894 41.30% 5171-86-8 w9n11 178335 " Pentadecane, 2,6,10-trimethyl-" C18H38 767 881 29.20% 3892-00-0 w9n11 337190 Tricosane (CAS) C23H48 734 845 7.63% 638-67-5 w9n11 528819 met_177 500 7280 500 7958 500 500 6884 500 500 500 500 500 500 500 500 500 500 500 8.965784285 12.82972274 8.965784285 12.95819018 8.965784285 8.965784285 12.74903138 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met177 6.458874459 0.373794074 -0.645449037 -0.969120733 -0.548402258 -0.909665007 -0.920334869 -0.949746451 10.29658625 10.25376377 10.22686665 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 9.475596655 1.086642523 0.404384009 0 0 0 0 C14H30 3.145041331 black 0.68658027 0.691315914 0.70908881 0.639234767 0.55026056 0.464104431 0.565129787 0.474294615 0.398880327 0.556220767 0.471013951 0.48862199 0.507458993 0.586190042 0.498234379 0.633767757 0.552627885 0.66770923 23409 1 131 11306 37.943996 71.084419 -233 " 2-Azido-2,3-dimethyl-1,2,6,13-tetrahydrobenzo[g]pyridazino[1,2-b]phthalazine-6,13-dione isomer" C18H15N5O2 783 960 60.10% w9n11 549353 " 5-Iodo-1,4-dimethoxy-2,3-dimethylbenzene" C10H13IO2 712 752 8.55% w9n11 441433 1-Phenyl-2-(trifluoromethyl)-6-methoxybenzimidazole C15H11F3N2O 693 734 4.15% w9n11 442318 met_451 23088 29253 22784 6468 4260 500 5495 500 500 500 500 500 500 500 500 500 500 500 14.49485558 14.83629697 14.47573343 12.65910396 12.05663772 8.965784285 12.42390377 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met451 12.27705628 0.05606585 -0.384710396 0.228936681 -0.579285625 -0.909665007 -0.920334869 -0.949746451 11.22717532 14.60229533 10.11849078 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 10.32362779 1.087522288 0.105147719 0 0 0 0 C18H15N5O2 1.873403608 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -0.399295555 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.611912466 -0.914764625 -0.937350513 -0.509488939 -0.967098111 29826 0.775803 236 14152 47.493 85.101479 -857 " methyl 8,13-epoxy-1-oxo-2-oxalabdane-3b-carboxylate" C21H34O5 590 892 54.70% w9n11 619274 3-Methylpentacosane C26H54 538 714 10.90% 6902-54-1 mainlib 25506 " Tetracosane, 3-ethyl- (CAS)" C26H54 519 684 5.30% 55282-17-2 w9n11 620042 met_651 500 347279 500 500 500 17059 500 500 500 500 500 4262 500 500 500 500 500 500 8.965784285 18.40573565 8.965784285 8.965784285 8.965784285 14.05824546 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.05731488 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met651 4.294372294 0.636906737 -0.545516183 -0.47185784 -0.907767027 -0.909665007 -0.623155579 -0.949746451 10.66327134 12.11243474 8.965784285 9.996294482 8.965784285 8.965784285 0 1 1 1 1 4 9.801216415 1.087953871 0.657530384 0 0 0 0 C21H34O5 1.79187415 black -1.418631617 -0.582047718 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30280 1 217 14152 47.493 85.101479 124 " [6-2H]-A,B-Bisnor-3?-[(methylmercurio)methyl]-5?-cholestan-5-carbaldehyde" C28H47DHgO 795 998 76.50% w9n11 799977 3?-Acetoxy-5?-butanoyloxycholestane C33H56O4 737 925 14.10% w9n11 776978 3?-Cholesterol Methylsulfinate C28H48O2S 724 909 9.10% w9n11 733170 met_676 500 347279 500 500 500 17059 500 500 500 500 500 4262 500 500 500 500 500 500 8.965784285 18.40573565 8.965784285 8.965784285 8.965784285 14.05824546 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.05731488 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met676 4.294372294 0.636906737 -0.545516183 -0.47185784 -0.907767027 -0.909665007 -0.623155579 -0.949746451 10.66327134 12.11243474 8.965784285 9.996294482 8.965784285 8.965784285 0 1 1 1 1 4 9.801216415 1.087953871 0.657530384 0 0 0 0 C28H47DHgO 1.79187415 black -0.844701032 -0.604672841 -0.898711886 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.817703529 -0.719109371 30083 0.668428 144 14564 48.875 85.101479 -1323 " Bis(2-Chloroethyl) 4,4'-biphenyldicarboxylate" C18H16Cl2O4 500 618 29.70% w9n11 618413 " 16?-Chloro-3?,17?-dihydroxy-pregn-5-en-20-one" C21H31ClO3 499 679 28.60% w9n11 619218 " 11-Hydroxy-3,8,10-trimethoxy-1-methyl-12H-benzo[b]xanthen-12-one" C21H18O6 487 672 19.00% 83375-27-3 w9n11 619049 met_663 500 330417 500 500 500 18301 500 500 500 500 500 5545 500 500 500 500 500 500 8.965784285 18.33392839 8.965784285 8.965784285 8.965784285 14.15963486 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.43697175 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met663 4.294372294 0.636906737 -0.536142824 -0.478261535 -0.907767027 -0.909665007 -0.586660336 -0.949746451 10.69706781 12.08849899 8.965784285 10.12284677 8.965784285 8.965784285 0 1 1 1 1 4 9.821739722 1.089121491 0.657530384 0 0 0 0 C18H16Cl2O4 1.741206731 black -1.418631617 1.261861087 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30282 1 205 14564 48.875 85.101479 -1844 " Dimethyl 6-diethylamino-5-methyl-4-methylthio-1-tert-butylphenyl-2,3-dicarboxylate" C20H31NO4S 425 611 15.40% w9n11 645808 " Methyl (Z)-6-Bromo-3-(1-cyano-2-methoxy-2-oxoethylidene)-2,3-dihydro-2-hydroxy-1H-indole-1-carboxylate" C14H11BrN2O5 412 533 9.92% w9n11 617969 " 4,6,7,8-tetrachloro-5,5-dimethoxyhexacyclo[5.5.1.0(2,6).0(3,10).0(4,8).0(9,13)]tridec-11-ene" C15H14Cl4O2 401 502 6.80% 116634-27-6 w9n11 618060 met_677 500 330417 500 500 500 18301 500 500 500 500 500 5545 500 500 500 500 500 500 8.965784285 18.33392839 8.965784285 8.965784285 8.965784285 14.15963486 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.43697175 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met677 4.294372294 0.636906737 -0.536142824 -0.478261535 -0.907767027 -0.909665007 -0.586660336 -0.949746451 10.69706781 12.08849899 8.965784285 10.12284677 8.965784285 8.965784285 0 1 1 1 1 4 9.821739722 1.089121491 0.657530384 0 0 0 0 C20H31NO4S 1.741206731 black -1.418631617 0.130769312 -0.629675063 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 47066 1 21 8144 27.334999 225.059448 909 " 2,2',3,3'-Tetrahydro-1,3,3,5'-tetramethyl-4'-methoxycarbonyl-1'-methoxycarbonylaminospiro[1H-indole-2,2'-pyrrole]" C19H25N3O4 901 901 95.50% w9n11 605679 " 2-Acetyl-4-(4-chlorophenyl)-2H-1,4-thiazin-3(4H)-one" C12H10ClNO2S 545 828 0.95% w9n11 371997 " 1-(4'-Bromophenacyl)-4-(4-tolyl)-1,2,4-triazol-1-ium bromide" C17H15Br2N3O 541 839 0.80% w9n11 719968 met_1033 5081 7267 3915 4726 5083 3238 2197 2796 1848 7230 1888 500 1956 500 500 2624 2278 2909 12.31089675 12.82714419 11.93479659 12.20640391 12.31146452 11.66088727 11.10131915 11.44914865 10.85174904 12.81977993 10.88264305 8.965784285 10.93369065 8.965784285 8.965784285 11.357552 11.15355203 11.50630758 met1033 6.545454545 0.364933019 -0.153815286 -0.386449991 -0.299801853 -0.724342629 -0.376995991 -0.294133719 12.05958523 12.35761251 11.13407228 10.88940242 9.621753075 11.33913721 0 1 1 1 1 4 11.0683955 1.089551348 0.395983376 0 0 0 0 C19H25N3O4 8.23338051 black -0.492564272 -0.222523135 -0.444262567 -0.128211095 -0.084152088 -0.249082675 -0.320493929 -0.206755805 -0.372155826 0.144628332 -0.361229385 -0.91438692 -0.356255302 -0.902007961 -0.914764625 -0.273173571 -0.340992533 -0.268235053 6902 1 21 8641 29.003 57.069992 -1302 " (Z)-6,6-Dimethylhept-2-en-1,5-diol" C9H18O2 623 842 13.60% w9n11 83841 10'-bromo-1-decene C10H21Br 613 752 9.57% w9n11 235437 n-Decyl prop-2-ynoate C13H22O2 608 832 7.71% w9n11 210352 met_87 81126 56417 40172 10176 500 9321 500 500 500 500 500 500 500 500 500 500 5737 8452 16.30787674 15.78384233 15.29390267 13.31288296 8.965784285 13.18626903 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.4860808 13.04507705 met87 8.675324675 0.192677664 -0.222321089 0.556308865 -0.907767027 -0.909665007 -0.920334869 -0.25184049 11.82164542 15.79520725 8.965784285 8.965784285 8.965784285 11.49898071 0 1 1 1 1 4 10.83830816 1.09072793 0.221722493 0 0 0 0 C9H18O2 1.967727201 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 2.464318338 2.134054265 -0.929047357 2.502057779 -0.894633495 2.56618961 2.440582615 2.634115464 -0.912222436 2.674813067 2.674963907 2.430865405 2.409796272 2.32253546 19971 1 18 4413 14.817 69.069763 342 4-bromopyrazole-3(5)-carboxylic acid C4H3BrN2O2 955 955 93.80% 13745-17-0 w9n11 153530 ?-Acetoxydihydrocoumarin C11H10O4 841 841 5.70% 87532-12-5 w9n11 197141 " 6-Methyl 1,2,3,4-tetrahydroquinolizinium Iodide" C10H14IN 735 735 0.38% w9n11 394588 met_342 36467 24665 27193 24762 70741 15944 13120 18545 500 25270 20568 12782 500 23775 21733 21084 17621 21710 15.1543039 14.59017767 14.7309477 14.59584022 16.11025899 13.96072599 13.6794801 14.17874265 8.965784285 14.62513804 14.32811389 13.64182597 8.965784285 14.53715772 14.40759972 14.36386098 14.10500818 14.40607211 met342 9.142857143 0.165701856 0.635366282 0.291413376 0.024788785 0.138899622 0.563112835 0.521560714 14.88894174 14.82514309 12.27466901 14.1983593 12.63684724 14.29164709 1 1 1 1 1 5 13.64533315 1.091138016 0.197886007 0 0 0 0 C4H3BrN2O2 4.661521428 black -0.820398331 -0.835422392 -0.932568399 -0.935194262 -1.021077498 -0.996562187 -0.929047357 -0.721660813 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.898720323 -0.914764625 -0.937350513 -0.944790729 -0.884941311 30537 1 46 13305 44.651001 73.041466 -278 " 1,2,4-Methenocyclopenta[cd]pentalene-5-carboxaldehyde, 2,2a,3,3,4,7-hexachlorodecahydro-, (1?,2?,2a?,4?,4a?,5?,6a?,6b?,7R*)-" C12H8Cl6O 645 841 93.40% 7421-93-4 w9n11 640175 " 11-(3',4'-Dichlorophenyl)-2,3,4,11-tetrahydropyrido[2,3-d]pyrimido[1,2-a]pyrimidin-6(6H)-one" C16H12Cl2N4O 519 671 4.13% w9n11 577690 " 3,4,5-TRICHLORO-2-(3,5-DICHLORO-2-METHOXYPHENYL)PYRROLE" C11H6Cl5NO 485 620 1.06% 69640-34-2 w9n11 571300 met_695 500 500 28246 16515 500 9254 500 4827 500 500 500 9373 12700 3995 500 15132 500 16216 8.965784285 8.965784285 14.78575896 14.01148935 8.965784285 13.17586138 8.965784285 12.23691111 8.965784285 8.965784285 8.965784285 13.19429517 13.63254088 11.96397979 8.965784285 13.88531506 8.965784285 13.98513037 met695 3.670995671 0.721097779 -0.158388669 -0.77618233 -0.6035497 -0.184367544 -0.513861174 -0.034122457 12.05104501 10.90577584 10.05615989 10.37528791 11.52076832 12.27874324 1 1 1 1 0 4 11.02734704 1.092832661 0.736035775 0 0 0 0 C12H8Cl6O 1.635830426 black -1.418631617 2.371028912 1.759135839 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 1.206676761 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 32559 1 14 1436 4.829 67.054222 -328 Bicyclo[2.1.0]pentane C5H8 834 940 33.60% 185-94-4 w9n11 1461 " (R,S)-4-Heptyn-2-ol" C7H12O 817 923 18.40% 90134-40-0 w9n11 18041 " 1,2-Butadiene, 3-methyl- (CAS)" C5H8 804 904 11.90% 598-25-4 w9n11 1425 met_787 26314 24742 25704 55473 49529 48916 36312 32941 36208 10472 16297 15498 13599 11990 13287 21972 20541 21921 14.68354295 14.5946745 14.64970527 15.75949813 15.59598587 15.57801881 15.14815877 15.00759673 15.14402087 13.35424938 13.99231879 13.91979443 13.73121295 13.54954404 13.69772778 14.42337858 14.3262188 14.42002599 met787 19.08225108 0.004026955 0.844971735 0.240868901 0.811908991 0.426022496 0.438122654 0.548699938 15.64450094 14.64264091 15.09992546 13.7554542 13.65949492 14.38987446 1 1 1 1 1 5 14.30947799 1.093296412 0.048467697 0 0 1 1 C5H8 13.88573659 black 1.152530012 1.171845671 1.218569316 1.297600399 1.356768351 1.415816977 1.570720667 1.591670208 1.502439223 1.836119868 1.561421514 1.710691261 1.515993849 1.534520775 1.564977449 1.508149788 1.428431656 1.414216592 30722 1 26 14652 49.169998 368.342743 -190 " Cholesta-3,5-diene (CAS)" C27H44 866 866 27.70% 747-90-0 w9n11 623874 4-Cholesten-3-ol C27H46O 850 850 16.00% w9n11 655700 " 1,4-Dimethyl-2,3-bis(p-methoxyphenyl)-naphthalene" C26H24O2 845 845 12.90% w9n11 623818 met_713 1739 5334 3051 2647 2871 500 500 500 500 500 500 500 500 500 981 1004 500 1187 10.76404222 12.38100211 11.57506646 11.37014248 11.48733762 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.938109326 9.971543554 8.965784285 10.21310422 met713 3.220779221 0.780670076 -0.557586295 -0.602205091 -0.907767027 -0.817209599 -0.920334869 -0.742275518 10.60775479 11.57337026 8.965784285 8.965784285 9.289892632 9.716810686 0 1 1 1 1 4 9.70232843 1.093320523 0.790884451 0 0 0 0 C27H44 7.491209233 black -0.042440025 1.149959732 0.934237467 -1.031289174 -1.021077498 -0.996562187 0.206837839 -0.899620229 -0.894633495 0.777948016 -0.89416719 -0.91438692 -0.912222436 0.991363392 0.819504535 -0.937350513 1.263985324 -0.967098111 13439 1 49 10678 35.837002 121.062729 -122 " 1,4-Bis(2-chloroethyl)piperidine" C8H16Cl2N2 754 946 82.50% w9n11 207883 ?-[(6'-Methoxytetrahydronaphth-1'-yl)methyl]-?-butyrolactone C16H20O3 706 886 17.10% w9n11 353122 " Methyl 6,6,7,7,8,8,9,9,9-Nonadeuterio-non-4-ene-1-carboxylate" C11H11D9O2 522 655 0.28% w9n11 141839 met_220 4545 500 3388 2433 500 2505 500 500 500 500 500 1961 500 500 500 1434 500 500 12.15006458 8.965784285 11.72621816 11.2485206 8.965784285 11.29059489 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.93737382 8.965784285 8.965784285 8.965784285 10.48582931 8.965784285 8.965784285 met220 2.303030303 0.889827704 -0.589336172 -0.764907505 -0.907767027 -0.909665007 -0.730812055 -0.809044541 10.50163326 10.94735567 8.965784285 9.622980797 8.965784285 9.472465959 0 1 1 1 1 4 9.5948742 1.094504528 0.895611171 0 0 0 0 C8H16Cl2N2 3.378148903 black 0.529050922 0.269676502 0.022119997 0.372500836 -1.021077498 0.227498625 0.518569571 0.703839267 0.68438619 0.350337226 0.464288313 0.557943953 0.547621682 0.678840049 0.82142299 0.308435287 0.58870159 0.552944141 26589 1 31 12096 40.594997 73.033875 -1051 " 3-(2,3-Dimethylphenyl)-3-phenylpropylamine" C17H21N 512 845 38.20% w9n11 293368 " 1a,9b-dihydro-4-methylphenanthro[9,10-b]oxirene" C15H12O 467 712 8.14% 111005-38-0 w9n11 205516 1-(2'-methoxyphenyl)-2-phenylacetylene C15H12O 464 697 7.19% 41398-67-8 w9n11 205519 met_546 50559 48128 34767 18492 14310 13173 9925 500 500 13328 500 9941 8863 8788 500 13011 15472 17644 15.62568031 15.55458885 15.08543096 14.17461365 13.80473605 13.68529632 13.27685139 8.965784285 8.965784285 13.70217269 8.965784285 13.27917527 13.1135794 13.10131915 8.965784285 13.66744423 13.91737208 14.10689005 met546 16.19047619 0.01276731 0.355561549 0.453656764 -0.498265455 -0.124816798 -0.056281629 0.412401971 13.88821534 15.42190004 10.40280665 11.98237741 11.72689428 13.89723545 0 1 1 1 0 3 12.68624277 1.094746143 0.048467697 0 0 1 1 C17H21N 1.799085611 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.553773215 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 21939 1 33 11847 39.759003 161.096527 -1008 " (S)-4-Bromo-3,5-hexadien-2-ol" C6H9BrO 628 829 61.60% w9n11 120280 6-(2-Chloroethyl)-2-piperidinone C7H12ClNO 597 788 16.80% w9n11 88233 " 4-bromo-5-methyl-2,5-dihydro-furane" C5H5BrO2 573 739 5.62% 130077-93-9 w9n11 120122 met_414 14615 9361 9420 10550 7185 8058 500 500 5531 10716 6896 4393 500 5859 500 9594 9113 7960 13.83516221 13.19244694 13.20151134 13.36495538 12.81077244 12.97620609 8.965784285 8.965784285 12.43332463 13.38747887 12.75154406 12.10099078 8.965784285 12.51643873 8.965784285 13.22791672 13.15371035 12.95855272 met414 10.78787879 0.095157732 0.122013124 -0.096221446 -0.587557368 -0.571181089 0.151450234 0.196166251 13.05064464 13.40970683 10.12163107 12.74667124 10.14933577 13.11339326 0 1 1 1 0 3 11.90814763 1.095942462 0.14493446 0 0 0 0 C6H9BrO 4.051825117 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 0.118362587 0.348932532 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30349 1 58 10963 36.792999 73.046188 -814 7-[(4'-Formphenyl)ethynyl]-10-methyl-10H-phenothiazine C22H15NOS 639 767 45.00% w9n11 568049 " 2,3,5,6-Tetramethoxydibenzo[f,hi]indolizine-11-one" C19H19NO5 597 719 10.10% w9n11 567464 3-(4'-Methoxyphenyl)-1-acetyl-2-phenylindolizine C23H19NO2 592 714 8.14% w9n11 568148 met_684 500 18539 21516 9346 9397 8418 9162 8564 500 500 7444 6309 9809 7609 500 7036 2984 8891 8.965784285 14.17827581 14.39312227 13.19013332 13.19798453 13.03926179 13.16144685 13.06406908 8.965784285 8.965784285 12.86186234 12.62319564 13.25989035 12.89349115 8.965784285 12.78053977 11.54303182 13.11812998 met684 2.372294372 0.882477255 0.147748084 -0.347600966 -0.128083894 -0.130850597 -0.207688043 0.021211501 13.14245988 12.51239412 11.7304334 11.48361409 11.70638859 12.48056719 1 1 1 1 1 5 11.98267948 1.096788069 0.889038424 0 0 0 0 C22H15NOS 1.985328459 black -1.418631617 2.371028912 1.759135839 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 1.206676761 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 36389 1 10 5169 17.354 91.03595 130 " (R,S)-(1l,2u,3l,5u,7l)-2-benzyloxy-3-methylbicyclo[3.3.1]nonane-spiro-7,2'-1'-oxacyclopropane" C18H24O2 852 869 80.10% 132514-36-4 w9n11 388385 5-(Prop-2'-ynyloxy)hept-6-en-1-yne C10H12O 741 861 5.06% w9n11 63664 " 1-Cyclopentyl-2,3,3,3-tetrafluoro-1-(phenylmethoxy)prop-1-ene" C15H16F4O 732 918 3.67% w9n11 431803 met_834 4538 500 3865 4230 21735 500 500 500 4105 4584 3797 500 500 4203 4149 3307 500 3545 12.14784089 8.965784285 11.9162527 12.04644195 14.40773248 8.965784285 8.965784285 8.965784285 12.00316651 12.16239133 11.89064428 8.965784285 8.965784285 12.03720374 12.01854794 11.69130733 8.965784285 11.79156991 met834 2.718614719 0.843243698 -0.222154371 -0.747561528 -0.627280275 -0.326588624 -0.345956363 -0.438348705 11.8066529 11.00995929 9.978245025 11.0062733 11.00717866 10.81622051 1 1 1 1 1 5 10.76357536 1.096908092 0.851888322 0 0 0 0 C18H24O2 5.245819408 black -0.305563473 -0.092797784 -0.146836059 -0.044635588 -0.023933692 -0.360175728 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.047322608 -0.111094011 0.072871029 30432 1 58 13343 44.778999 85.101479 -402 2-(?-Bromobenzyl)-5-methyl-tetrahydrofuran C12H15BrO 458 970 54.70% w9n11 334312 pertrimethylsilylated isovaleric acid glucuronide C23H50O8Si4 448 889 38.60% w9n11 792496 " 2?,3?,22?,23?-Tetrahydroxy-24?-methyl-B-homo-7-oxa-5?-cholestan-6-one" C28H48O6 325 562 1.85% 72075-01-5 w9n11 757692 met_688 500 153210 500 500 500 24860 500 500 500 500 500 500 500 500 19835 500 500 500 8.965784285 17.22515094 8.965784285 8.965784285 8.965784285 14.60153868 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 14.27576078 8.965784285 8.965784285 8.965784285 met688 5.038961039 0.538825881 -0.495289215 -0.577141127 -0.907767027 -0.404755615 -0.920334869 -0.949746451 10.84436908 11.7189065 8.965784285 8.965784285 10.73577645 8.965784285 0 1 1 1 1 4 9.870407161 1.098674949 0.571513948 0 0 0 0 C12H15BrO 1.900477476 black 0.632523181 0.505142411 0.481127783 -0.714295939 -0.230884826 -0.348917377 -0.387187336 0.368922221 0.111243848 -0.003476251 -0.89416719 -0.124267504 -0.912222436 -0.902007961 -0.914764625 -0.060212972 -0.09692562 -0.159801026 483 1 21 1826 6.137 58.041645 -1230 3-Hydroxy-2-pentyl(tetrahydro)furan C9H18O2 580 825 51.50% w9n11 83852 1-methyl-1-(phenylsulfonyl)-5-hexen-2-one C13H16O3S 549 771 14.00% 80945-33-1 w9n11 328773 cyclopentylmethyl phenyl telluride C12H14Te 542 943 10.80% w9n11 431031 met_13 5287 5704 5725 6129 3877 3641 2775 4525 4291 2581 2704 2562 500 500 500 500 500 10585 12.36823361 12.47775827 12.48305998 12.58143599 11.92072502 11.83011903 11.43827206 12.14370208 12.06709819 11.33371443 11.40087944 11.32305476 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.36973365 met13 12.51948052 0.05133394 -0.139806943 -0.361680349 -0.090969921 -0.909665007 -0.243378875 -0.545924461 12.11076001 12.44301729 11.88302411 11.35254954 8.965784285 10.43376741 0 1 1 1 1 4 11.01562852 1.09941616 0.098141078 0 0 1 1 C9H18O2 9.45765765 black -0.152596957 -0.086324589 -0.069525345 -1.031289174 0.641934745 -0.382135881 -0.171581774 -0.197786924 -0.125323056 -0.228418676 -0.072925436 -0.91438692 -0.379846555 0.144105978 0.322614339 -0.010254111 -0.171361241 -0.326783294 7019 1 14 4214 14.15 55.054409 -948 " 2,3-Dimethylpenta-1,3-dien-5-ol" C7H12O 646 650 24.70% w9n11 18316 " 4,4-Dimethylpent-2-enal" C7H12O 615 618 6.73% w9n11 18253 " 4,4-Dimethylpent-2-enal" C7H12O 614 618 6.47% mainlib 3848 met_90 16434 15011 500 13882 16215 15470 15970 16108 26260 500 12171 17174 20450 18692 19122 500 5537 500 14.00439605 13.87373247 8.965784285 13.76092781 13.9850414 13.91718558 13.96307669 13.97548976 14.6805793 8.965784285 13.57116009 14.06793848 14.31981322 14.19013332 14.2229458 8.965784285 12.43488881 8.965784285 met90 12.91774892 0.044360854 0.355402526 -0.411050744 0.560556671 0.592461125 -0.003074817 -0.63060242 13.88771826 12.28130427 14.20638192 12.20162762 14.24429745 10.12215246 1 0 1 0 1 3 12.61115274 1.101225126 0.088395526 1 0 1 2 C7H12O 3.890770954 red 0.59635857 0.625890605 0.699744525 1.025232719 1.02002923 1.074331859 0.464699051 0.27238278 0.304763466 0.814844503 1.011523277 1.030048787 0.756615723 0.811059826 0.862182948 0.988315565 0.952965825 0.947203052 32321 1 54 3970 13.331 77.95948 -209 Naphthalene (CAS) C10H8 756 757 90.10% 91-20-3 w9n11 34926 " Trisulfide, dimethyl (CAS)" C2H6S3 643 656 5.54% 3658-80-8 w9n11 30206 Dimethyl trisulfide C2H6S3 633 644 5.54% 3658-80-8 mainlib 110336 met_777 1.52E+06 1.45E+06 1.33E+06 6.07E+06 5.90E+06 6.07E+06 500615 520371 489608 2.97E+06 1.81E+06 2.07E+06 2.10E+06 1.44E+06 1.49E+06 1.37E+06 2.17E+06 2.41E+06 20.53563989 20.46762147 20.34299482 22.53326509 22.49228352 22.53326509 18.93334199 18.98918104 18.90126761 21.5020315 20.78755827 20.98119934 21.0019579 20.45763738 20.5068809 20.38574446 21.04926361 21.20060172 met777 18.73593074 0.004633646 2.760950529 1.830467255 1.888710659 2.416735773 2.519782431 2.340843725 22.51960457 20.44875206 18.94126355 21.09026303 20.65549206 20.8785366 1 1 1 1 1 5 20.40286146 1.103747365 0.048467697 1 0 1 2 C10H8 5.847984397 red 1.385439405 1.318023931 1.450843793 1.191028035 1.385795005 1.347584616 1.385163539 1.339582277 1.312800897 2.048862765 1.350006822 1.874224493 1.562123211 1.315262014 1.341857354 1.539953424 1.245120724 1.190611899 26582 1 10 12214 40.990997 85.101013 -361 " 2-[(2',2',3',3'6,6,7,7-Octadeuterioheptyl)oxy]-tetrahydropyran" C12H16D8O2 746 975 37.90% w9n11 182460 3-Tetrahydropyranoxypropylcyclopentadiene C13H20O2 733 957 24.50% w9n11 204773 " 1-(Tetrahydropyran-2'-yl)-1H-pyrazole-3,5-dicarbaldehyde" C10H12N2O3 732 957 23.50% w9n11 202699 met_545 79548 500 500 500 10552 22148 7683 500 500 500 500 500 12872 500 29268 19322 500 15596 16.27953804 8.965784285 8.965784285 8.965784285 13.36522885 14.43488881 12.90745404 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.65194861 8.965784285 14.83703654 14.23795681 8.965784285 13.92888844 met545 4.277056277 0.639238814 -0.10002187 -0.638784781 -0.533353935 0.08992151 -0.920334869 -0.006637547 12.25530065 11.4037022 10.2796742 8.965784285 12.48492315 12.37754318 1 1 1 0 0 3 11.1023254 1.103849887 0.659310061 1 0 0 1 C12H16D8O2 2.076090342 black 0.206053203 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 0.185976849 -0.899620229 -0.894633495 0.435769256 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 22103 1 37 11760 39.466999 161.096436 -168 methyl 2-(p-chlorophenylsulphinyl)-3-phenyl-3-piperidinopropanoate C21H24ClNO3S 791 979 20.00% 102714-55-6 w9n11 683565 methyl 2-(p-chlorophenylsulphinyl)-3-phenyl-3-pyrrolidinopropanoate C20H22ClNO3S 790 977 19.20% 102714-49-8 w9n11 662673 " methyl 2-(p-chlorophenylsulphinyl)-3-(N,N-dimethylamino)-3-phenylpropanoate" C18H21NO3S 788 975 17.70% w9n11 544679 met_422 14602 9069 10202 9363 6796 8679 500 500 500 12151 7378 3704 10795 500 500 11296 10091 7873 13.83387836 13.14672776 13.31656439 13.19275514 12.73047014 13.08331311 8.965784285 8.965784285 8.965784285 13.56878743 12.84901407 11.85486838 13.39807562 8.965784285 8.965784285 13.46352437 13.30078153 12.94269776 met422 9.731601732 0.136419443 0.108423171 -0.089791056 -0.907767027 -0.492265692 0.154028106 0.230051255 13.00217946 13.43239017 8.965784285 12.75755663 10.44321473 13.23566789 0 1 1 1 0 3 11.76692274 1.10497704 0.184387377 1 0 0 1 C21H24ClNO3S 4.081801 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 22126 1 30 12820 43.023998 261.222198 -1682 " (Sp,S)-5-Hydroxy-4-[2-[N-(5-hydroxy-2-methylpent-4-yl)imino]ethyl]-[2.2]paracyclophane" C24H31NO2 393 557 35.60% w9n11 617729 " 2-Phenyl-4,5,6,7-tetrahydrobenzoselenazole" C13H13NSe 366 503 10.50% w9n11 360515 " 5-Bromo-2,2-dimethyl-1,7-dioxaspiro[5.5]undec-3-ene" C11H17BrO2 361 456 8.43% w9n11 350991 met_425 17656 4645 500 500 7081 5236 4011 500 500 500 500 500 500 500 500 500 8774 8138 14.10787091 12.18146288 8.965784285 8.965784285 12.7897374 12.35424938 11.96974625 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.09901899 12.99045857 met425 3.948051948 0.683706423 -0.346095378 -0.552416818 -0.622425343 -0.909665007 -0.920334869 -0.200460842 11.36992369 11.75170603 9.96710494 8.965784285 8.965784285 11.68508728 0 1 1 1 0 3 10.26709336 1.107414074 0.699186568 1 0 0 1 C24H31NO2 6.07154635 black -1.418631617 -1.255579027 -1.266897303 0.59448471 0.621893373 0.924568683 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 3961 1 15 6804 22.838999 82.073463 -1014 " (-)-(1R,2R)-trans-1-Aminomethyl-2-phenylcyclopropane" C10H13N 574 744 58.20% w9n11 61998 " 2-Pentene, 2-methyl-5-nitro- (CAS)" C6H11NO2 541 697 15.20% 40244-93-7 w9n11 35163 " 2-Pentene, 2-methyl-5-nitro-" C6H11NO2 502 608 15.20% 40244-93-7 w9n11 35162 met_60 5062 3041 1778 1506 1384 1470 500 500 500 500 500 500 500 500 500 500 500 500 12.30549179 11.5703301 10.79603961 10.55650605 10.43462823 10.52160044 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met60 16.08658009 0.013296725 -0.587599436 -0.604203247 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.50424491 11.55728717 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.484084861 1.10756547 0.048467697 1 0 1 2 C10H13N 3.593566557 red 1.504004478 1.433643511 1.461031776 1.515095836 1.517477957 1.509917584 1.511727265 1.460896322 1.399311624 1.630310563 1.455329593 1.416343039 1.519443016 1.497105408 1.500285648 1.579007517 1.561162558 1.5361941 26252 1 29 12189 40.906998 229.203049 -101 " 2,3-Dihydro-2,2,3,3-tetramethyl-1H,4H-cyclopenta[c]benzothiopyran-2,4-dione" C16H16O2S 837 904 44.40% w9n11 387428 5-Isopropylpxycarbonyl-2-methyl-4-oxo-6-phenylpyrimidine C15H16N2O3 827 894 31.30% w9n11 387003 " 2,2,4,4,6-Pentamethyldispiro[bicyclo[4.3.0]non-1(9)-ene-3,1',5,1""-biscycllobutane" C20H32 808 873 15.20% w9n11 388921 met_542 500 500 500 500 4499 1009 500 971 659 786 721 580 928 957 500 500 1100 500 8.965784285 8.965784285 8.965784285 8.965784285 12.13538865 9.978710459 8.965784285 9.923327485 9.364134655 9.618385502 9.493855449 9.17990909 9.857980995 9.902375114 8.965784285 8.965784285 10.10328781 8.965784285 met542 9.090909091 0.168529591 -0.626793154 -1.313702649 -0.781929144 -0.73635953 -0.78888925 -0.845100581 10.35996113 8.965784285 9.417748808 9.430716681 9.575380131 9.344952126 1 1 1 1 1 5 9.346916406 1.108382774 0.198787897 1 0 0 1 C16H16O2S 5.603027849 black 0.001688314 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 2426 1 13 4803 16.125999 107.060074 -457 2-Cyano-1-methylimidazole C5H5N3 810 936 33.80% w9n11 14479 2-Aminocyclopent-1-enecarbonitrile C6H8N2 809 930 32.50% w9n11 15063 (S)-1-(2-Pyridyl)-2-methylpropylamine C9H14N2 780 988 9.22% w9n11 66668 met_49 54544 34634 30798 10947 9878 16256 15786 7655 6113 6467 500 500 6540 7840 3966 500 500 4593 15.73513288 15.0799014 14.91054905 13.41824794 13.27000325 13.98868469 13.94635803 12.90218666 12.57766485 12.6588809 8.965784285 8.965784285 12.67507492 12.93663794 11.95346896 8.965784285 8.965784285 12.16522107 met49 15.35930736 0.017638855 0.263433998 0.405273279 0.264957154 0.102278921 -0.569909105 -0.656372749 13.55897863 15.24186111 13.14206985 10.19681649 12.52172727 10.03226321 0 1 1 1 1 4 12.22694759 1.108942238 0.050449918 1 0 1 2 C5H5N3 6.638973127 red -1.418631617 -1.255579027 -1.266897303 0.293508641 0.667622743 1.0643743 -0.809339652 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 20409 1 14 14293 47.966 149.129425 -201 N-(o-Aminophenyl)-N-methylisobutyramide C11H16N2O 821 997 60.80% w9n11 159992 4-(2-Cyanoundecan-2-ylazo)benzoic acid C19H27N3O2 802 975 29.50% w9n11 540266 Ethyl (4-methoxyphenyl)aminocarbonyldiazenecarboxylate C10H11N3O4 744 905 5.43% w9n11 285634 met_358 500 500 500 500 3894 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 11.92703717 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met358 10.97835498 0.089047706 -0.739886204 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 9.952868579 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.110094584 0.137896733 1 0 0 1 C11H16N2O 3.109065275 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 0.151444628 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 9521 1 21 7849 26.344999 83.085243 -1647 " Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-" C9H14O 523 668 10.30% 24903-95-5 w9n11 47673 " Bicyclo[3.1.1]heptan-2-one, 6,6-dimethyl-" C9H14O 523 668 10.30% 24903-95-5 mainlib 52151 " 1,6-Octadiene, 5,7-dimethyl-, (R)-" C10H18 519 646 8.68% 85006-04-8 replib 5140 met_148 10277 8169 4683 8606 500 7669 500 9209 500 5762 500 500 500 500 500 5210 500 500 13.32713156 12.99594377 12.19321732 13.07112712 8.965784285 12.90482275 8.965784285 13.16882879 8.965784285 12.49235395 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.34706766 8.965784285 8.965784285 met148 3.948051948 0.683706423 -0.270797605 -0.253750645 -0.516880635 -0.909665007 -0.585710299 -0.636760309 11.64724472 12.83876422 10.36679912 10.1413075 8.965784285 10.09287874 0 1 1 1 1 4 10.48110677 1.111260955 0.699186568 1 0 0 1 C9H14O 3.153738704 black -0.507704219 -0.613346779 -1.266897303 -0.585600075 -0.552667577 -0.54205406 -0.386088383 -0.378472778 -0.413353836 -0.123662627 -0.361229385 -0.372315985 -0.408424698 -0.569996368 -0.472072629 -0.357488393 -0.380658507 -0.36509908 15398 1 26 7849 26.344999 83.085243 -1558 " (1S*,6S*,7S*)-Tricyclo[5.3.2.0(1,6)]dodecane" C12H20 497 497 47.30% 62797-91-5 w9n11 95937 2-(prop-2'-enylthio)benzylamine C10H13NS 472 678 14.40% w9n11 128543 6-Pyrimidin-5-ylhexan-1-ol C10H16N2O 444 680 4.16% w9n11 131058 met_252 10277 8169 4683 8606 500 7669 500 9209 500 5762 500 500 500 500 500 5210 500 500 13.32713156 12.99594377 12.19321732 13.07112712 8.965784285 12.90482275 8.965784285 13.16882879 8.965784285 12.49235395 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.34706766 8.965784285 8.965784285 met252 3.948051948 0.683706423 -0.270797605 -0.253750645 -0.516880635 -0.909665007 -0.585710299 -0.636760309 11.64724472 12.83876422 10.36679912 10.1413075 8.965784285 10.09287874 0 1 1 1 1 4 10.48110677 1.111260955 0.699186568 1 0 0 1 C12H20 3.153738704 black -0.087070171 -0.113255397 -0.146108964 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.218875862 -0.902007961 0.068694597 -0.937350513 -0.944790729 -0.967098111 36518 1 15 2050 6.889 91.974823 -155 " 5-N-Phthalyl-2,3,4-tri-O-benzyl-D-rxylose" C34H31NO6 855 950 28.80% w9n11 788075 " (1RS,7SR,2'RS,3'SR)-3',9,9-Trichlorospiro[bicyclo[5.2.0]nona-2,4-dien-8-2'-oxetan]-4'-one" C11H9Cl3O2 850 945 23.20% w9n11 402210 6-Benzyloxyhexyl Bromide C13H19BrO 849 944 22.30% w9n11 380323 met_843 15464 16262 15477 345040 337685 474452 117766 136664 110315 104644 361400 457397 90481 103411 151270 164101 270753 274909 13.91662592 13.98921708 13.91783823 18.3964041 18.36531857 18.85590261 16.84556356 17.06027373 16.75126945 16.67513007 18.46323698 18.80308738 16.46532725 16.65803013 17.20676637 17.3242245 18.0466178 18.06859461 met843 16.03463203 0.013569286 1.651463574 0.048509598 1.312464593 1.313496212 1.63699074 1.494033895 18.53920843 13.94122708 16.88570225 17.98048481 16.77670792 17.81314564 1 1 1 1 1 5 16.67945354 1.111499749 0.048467697 1 0 1 2 C34H31NO6 13.35096865 red 1.441174019 1.475950014 1.225563514 1.763415085 1.853824937 1.890726539 1.965523692 1.992907687 2.099165046 1.738985813 1.859174796 2.061388912 1.980866062 2.060755722 2.045891542 1.56746482 1.535345264 1.671064446 13725 0.979383 54 10432 35.012001 105.036087 -788 1-[Chloro(phenylsulfinyl)methyl]-2-indanol C16H15ClO2S 521 981 40.00% w9n11 480631 Propyl undecyl carbonate C15H30O3 458 563 6.71% mainlib 78232 Propyl undecyl carbonate C15H30O3 458 563 6.71% w9n11 347452 met_229 7184 8196 3808 9365 8552 3092 4608 3074 500 1904 4462 6405 2674 3621 5180 500 500 1593 12.81057163 13.00070427 11.89481776 13.19306328 13.06204614 11.5943246 12.169925 11.58590145 8.965784285 10.89481776 12.1234748 12.64498286 11.38478375 11.82217246 12.33873638 8.965784285 8.965784285 10.63753055 met229 13.45454545 0.036359519 0.001747703 -0.328554129 -0.359737749 -0.088838943 -0.090984546 -0.796454974 12.61647801 12.56869789 10.90720358 11.88775847 11.8485642 9.52303304 1 1 1 1 1 5 11.34705144 1.111872814 0.07697992 1 0 1 2 C16H15ClO2S 3.000002399 red -0.320199864 -0.142077771 -0.185041398 -0.419853045 -0.382816819 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.405277444 -0.89416719 -0.91438692 -0.912222436 -0.478666902 -0.551395346 -0.937350513 -0.944790729 -0.967098111 22206 0.998179 31 13851 46.483002 73.043228 177 N-[2-Formyl-1-(4-chlorophenyl)allyl]-4-methyl Benzenesulfonamide C17H16ClNO3S 852 954 93.00% w9n11 584853 N-[2-Formyl-1-(3-chlorophenyl)allyl]-4-methyl Benzenesulfonamide C17H16ClNO3S 747 836 6.32% w9n11 584852 3-Butyl-1-phenyl-2-hepten-1-ol C17H26O 609 907 0.22% w9n11 313590 met_426 500 20772 500 9222 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 14.34235251 8.965784285 13.17086395 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met426 6.38961039 0.380988966 -0.625693451 -0.834226021 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.36747751 10.75797369 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.324222166 1.111886581 0.411346652 1 0 0 1 C17H16ClNO3S 1.571396529 black -1.418631617 -1.255579027 -1.266897303 -0.066284611 -1.021077498 0.299636027 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 23282 1 76 13436 45.091 277.078888 -103 " 3-Hydroxy-1-methyl-3-(1-phenylpropadienyl)-1,3-dihydro-2H-indol-2-one" C18H15NO2 935 956 53.80% w9n11 401557 " 4-Hydroxy-2-methyl-5H-benzo[b]carbazole-6,11-dione" C17H11NO3 908 933 15.80% w9n11 401301 " (+)-7,9-O,O'-(3,3-Tetramethyleneglutaryl)heliotridine" C17H23NO4 886 906 6.26% 117605-55-7 w9n11 478719 met_444 9356 1.40E+06 377851 51881 22181 11733 5712 4598 3558 3025 4796 500 4774 2360 2507 20436 9000 5902 13.19167615 20.4169954 18.52745792 15.66291867 14.43703679 13.51828432 12.47978026 12.16679075 11.7968508 11.56271943 12.22761594 8.965784285 12.22098285 11.20457114 11.29174628 14.31882522 13.13570929 12.52698821 met444 10.32034632 0.111793734 0.537395566 0.980567734 -0.014847376 -0.168523123 -0.37162822 0.255916919 14.53941326 17.37870982 12.14780727 10.91870655 11.57243343 13.32717424 0 1 1 1 1 4 13.06896626 1.112514408 0.161149479 1 0 0 1 C18H15NO2 6.144882305 black 0.592377065 0.603214898 0.684087269 0.897027583 0.937363657 0.959924409 1.082519429 1.063359723 1.135797961 0.952505376 0.988031766 1.140942389 1.035174023 1.138167061 1.076897317 1.022736027 0.987033702 0.993184278 27173 0.944729 60 13436 45.091 277.078888 -1302 2-[(Z)-(2-Anilino-1-methyl-2-phenyl)ethenyl]-2-oxazoline C18H18N2O 608 945 17.60% w9n11 405013 " 4-Methyl-1,6-diphenyl-2[1H]pyrimidinethione" C17H14N2S 605 938 15.60% w9n11 404546 " 6-Methyl-1,4-diphenyl-2[1H]pyrimidinethione" C17H14N2S 601 933 13.20% w9n11 404545 met_557 9356 1.40E+06 377851 51881 22181 11733 5712 4598 3558 3025 4796 500 4774 2360 2507 20436 9000 5902 13.19167615 20.4169954 18.52745792 15.66291867 14.43703679 13.51828432 12.47978026 12.16679075 11.7968508 11.56271943 12.22761594 8.965784285 12.22098285 11.20457114 11.29174628 14.31882522 13.13570929 12.52698821 met557 10.32034632 0.111793734 0.537395566 0.980567734 -0.014847376 -0.168523123 -0.37162822 0.255916919 14.53941326 17.37870982 12.14780727 10.91870655 11.57243343 13.32717424 0 1 1 1 1 4 13.06896626 1.112514408 0.161149479 1 0 0 1 C18H18N2O 6.144882305 black -1.418631617 -1.255579027 -0.153193575 0.172478226 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29783 0.988008 74 13436 45.091 277.078888 -890 3(5)-(4'-Methoxyphenyl)- 4-nitroso-5(3)-phenylaminopyrazole C16H14N4O2 676 834 64.50% w9n11 448195 3-Hydroxyphenylmethyl-4-benzoylthiophene C18H14O2S 640 803 16.00% w9n11 448971 " 10-Hydroxymethyl)-dibenzo[c,g] phenanthrene" C23H16O 621 827 7.74% w9n11 487977 met_649 9356 1.40E+06 377851 51881 22181 11733 5712 4598 3558 3025 4796 500 4774 2360 2507 20436 9000 5902 13.19167615 20.4169954 18.52745792 15.66291867 14.43703679 13.51828432 12.47978026 12.16679075 11.7968508 11.56271943 12.22761594 8.965784285 12.22098285 11.20457114 11.29174628 14.31882522 13.13570929 12.52698821 met649 10.32034632 0.111793734 0.537395566 0.980567734 -0.014847376 -0.168523123 -0.37162822 0.255916919 14.53941326 17.37870982 12.14780727 10.91870655 11.57243343 13.32717424 0 1 1 1 1 4 13.06896626 1.112514408 0.161149479 1 0 0 1 C16H14N4O2 6.144882305 black 1.445570416 1.382992194 1.367397271 1.435103713 1.369402967 1.145742693 1.061643053 0.983096312 0.886556102 1.287633448 1.098203102 0.954033074 1.169200435 1.191164419 1.210270298 1.347779511 1.270554532 1.357954281 30229 0.691847 74 13436 45.091 277.078888 -168 " 3-Hydroxy-1-methyl-3-(1-phenylpropadienyl)-1,3-dihydro-2H-indol-2-one" C18H15NO2 888 957 30.90% w9n11 401557 " 7,9,11-trimethyl-3-phenyl-2-oxo-4,6-diazatricyclo[5.3.2.0(1,5)]dodeca-3,5,8,11-tetraene-10-one" C18H16N2O2 874 934 19.40% 107129-25-9 w9n11 443697 " ?,?-Diethyl-5-(triethylsilyl)-2-furfuryl propargyl ether" C18H30O2Si 864 928 13.70% w9n11 481814 met_673 9356 1.40E+06 377851 51881 22181 11733 5712 4598 3558 3025 4796 500 4774 2360 2507 20436 9000 5902 13.19167615 20.4169954 18.52745792 15.66291867 14.43703679 13.51828432 12.47978026 12.16679075 11.7968508 11.56271943 12.22761594 8.965784285 12.22098285 11.20457114 11.29174628 14.31882522 13.13570929 12.52698821 met673 10.32034632 0.111793734 0.537395566 0.980567734 -0.014847376 -0.168523123 -0.37162822 0.255916919 14.53941326 17.37870982 12.14780727 10.91870655 11.57243343 13.32717424 0 1 1 1 1 4 13.06896626 1.112514408 0.161149479 1 0 0 1 C18H15NO2 6.144882305 black -1.418631617 1.352648371 0.655263756 0.27888179 0.236750714 0.261844586 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 32120 1 14 784 2.641 60.984333 237 " Ethene, 1,1-dichloro- (CAS)" C2H2Cl2 890 915 25.10% 75-35-4 w9n11 7906 " Ethene, 1,1-dichloro-" C2H2Cl2 887 912 25.10% 75-35-4 w9n11 7901 " Ethene, 1,1-dichloro-" C2H2Cl2 887 912 25.10% 75-35-4 replib 7676 met_766 27277 34146 39561 20636 31513 26985 32469 25407 29537 500 5491 2120 18757 27408 25442 2964 500 2699 14.73539736 15.05942896 15.27179127 14.33287573 14.94365948 14.71987007 14.98677533 14.63293841 14.85023568 8.965784285 12.4228532 11.04984855 14.19514148 14.74230944 14.63492447 11.53332973 8.965784285 11.39820926 met766 17.87012987 0.006565076 0.572222993 0.344554891 0.734606352 0.672533235 -0.399614453 -0.489041162 14.66546843 15.02220587 14.82331648 10.81282868 14.52412513 10.63244109 0 0 1 1 1 3 13.16298345 1.114144714 0.048467697 1 0 1 2 C2H2Cl2 23.0913794 red 0.195988629 0.207014748 0.209403194 -0.072383515 -0.086383768 -0.100418377 -0.036746714 -0.162364813 -0.119304065 0.104627958 -0.073547147 -0.156366525 -0.912222436 -0.902007961 -0.914764625 0.006954766 -0.020561558 -0.117033159 902 1 28 8376 28.113998 69.069717 -448 2-Chloro-1-( 4'-chlorophenyl)ethanol C8H8Cl2O 559 701 80.00% w9n11 153983 Methyl 2-bromo-2-chloropropanoate C4H6BrClO2 458 616 5.85% w9n11 180017 " 3-Hydroxy-4,7,7-trimethyl-1,8-nonadien-5-one" C12H20O2 434 964 1.96% w9n11 172092 met_19 10569 500 4174 500 14171 500 500 500 500 500 500 500 500 500 500 500 500 500 13.36755126 8.965784285 12.02721489 8.965784285 13.79065395 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met19 3.878787879 0.693075596 -0.565923582 -0.624757648 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.57407417 11.45351681 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.46333079 1.117373408 0.708099855 1 0 0 1 C8H8Cl2O 2.456773206 black 2.471896249 2.504181807 2.625000024 2.394587982 2.833641744 2.740474272 2.532847443 2.984086682 2.950174264 3.004141992 2.932257113 3.093374959 3.004865365 3.115134323 3.060811952 2.894724573 2.870954901 2.825652219 28082 0.999997 149 12713 42.664997 72.046715 -937 " 3-Bromo-2-ethylamino-1,5-azulenequinone" C12H10BrNO2 481 667 58.80% w9n11 405863 " 1,3-Butanediamine, N,N,N',N'-tetramethyl- (CAS)" C8H20N2 434 927 12.30% 97-84-7 w9n11 57701 N-[3-[4-Diethylamino-1-methylbutylamino]propyl]aziridine C14H31N3 381 515 2.43% mainlib 56678 met_586 500 73343 55428 4063 1641 1953 500 500 500 500 500 1508 500 500 500 500 500 500 8.965784285 16.16237166 15.75832733 11.98832965 10.68035952 10.93147623 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.55842071 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met586 7.982683983 0.239374669 -0.393764319 -0.044574013 -0.907767027 -0.909665007 -0.767239647 -0.949746451 11.20005514 13.62882776 8.965784285 9.496663094 8.965784285 8.965784285 0 1 1 1 1 4 10.00456874 1.119494046 0.269172346 1 0 0 1 C12H10BrNO2 1.688660965 black 0.491449758 0.604432315 0.672129972 0.567175359 0.662283536 0.673811384 0.762970525 0.713216875 0.657132007 -0.952450498 0.620257872 0.519668353 0.605354305 0.686724579 0.686589563 0.6394724 0.731973092 0.708377057 11386 1 25 4068 13.66 79.974586 -830 " 3-O-Formyl-1,2-Di-O-methyl-?-threurono-4,1-lactone" C7H10O6 611 697 48.20% w9n11 153803 " 3-O-Formyl-1,2-Di-O-methyl-?-threurono-4,1-lactone" C7H10O6 604 689 36.90% w9n11 153804 4-Hydroxyvaleric acid C5H8O4 562 622 8.29% w9n11 38584 met_187 2762 2142 3236 12049 500 27864 500 1550 500 4827 1860 3256 3756 1802 2599 4042 2180 2485 11.4314976 11.06474276 11.65999589 13.5566258 8.965784285 14.76611476 8.965784285 10.5980525 8.965784285 12.23691111 10.86108691 11.66888498 11.87498135 10.8153833 11.34374092 11.98085361 11.09011242 11.27903014 met187 10.87445887 0.092334793 -0.053624139 -0.650150588 -0.755964819 -0.233264169 -0.174459495 -0.263114737 12.42950828 11.38541209 9.50987369 11.588961 11.34470185 11.44999872 1 1 1 1 1 5 11.05578947 1.124253344 0.14157131 1 0 0 1 C7H10O6 5.854654905 black -0.370864318 -0.072109057 -0.174089135 -0.414615772 -1.021077498 -0.996562187 -0.180803008 -0.225768847 -0.203381103 0.135554116 -0.118490133 -0.228950314 -0.003650615 -0.159174042 -0.031811308 -0.937350513 -0.220892767 -0.19245926 20239 1 23 13338 44.762001 149.100891 -377 " 1-Aza-5-[2-(2-propyl-1,3-dithianyl)]bicyclo[4.3.0]nonene" C15H25NS2 773 813 73.50% 89556-98-9 w9n11 418053 Methyl 4-carbomethoxyphenylacetate C11H12O4 736 932 17.90% w9n11 203036 " 7a-Methoxycarbonylmethyl-cis-3a,4,5,6,7,7a-hexahydro-1H-inden-1-one" C12H16O3 690 724 3.77% w9n11 203894 met_353 500 500 500 500 5073 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 12.30862345 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met353 10.97835498 0.089047706 -0.704266354 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.080064 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.124281344 0.137896733 1 0 0 1 C15H25NS2 3.330970191 black -1.418631617 -1.255579027 -1.266897303 -0.252759592 -0.182778656 0.136189156 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 24211 1 29 14650 49.164001 73.040459 -401 1-(2'-Ethynylphenyl)-6-iodo-3-[(tert-butyldimethylsilyl)oxy]hex-1-yne C20H27IOSi 652 999 89.30% w9n11 722658 DEHYDROLIRIOFERINE - ACETYL DERIVATIVE C22H23NO5 565 866 7.87% w9n11 646016 " 2,3-bis[(t-Butyldimethyl)silyloxy]-4-methoxybenzaldehyde" C20H36O4Si2 537 823 2.27% w9n11 669618 met_475 500 500 15898 11295 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 13.95655766 13.46339665 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met475 4.502164502 0.609050549 -0.598519649 -0.852765575 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.46498841 10.62937541 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.29850251 1.125448791 0.63911984 1 0 0 1 C20H27IOSi 1.485649205 black 1.389012788 1.330061978 1.399192666 1.447572816 1.317485178 1.358719174 1.362100339 1.354824701 1.294805671 1.823049526 1.528506786 1.316193407 1.605981548 1.441838818 1.41940845 1.638399321 1.490085919 1.473522455 27117 1 40 14435 48.442001 73.04071 -399 2-methoxy-3'-methyl-6-notrobiphenyl C14H13NO3 769 844 67.50% 111220-39-4 w9n11 303950 2-Methylamino-6-isopropyl-4-methyl-9H-cyclohepta[d]pyrimidin-9-one C14H17N3O 736 809 17.70% w9n11 304085 pertrimethylsilylated suprofen glucuronide C32H52O9SSi4 687 731 3.63% w9n11 812534 met_555 500 500 8109 9984 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 12.9853083 13.28540222 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met555 4.502164502 0.609050549 -0.61505382 -0.942468073 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.40565693 10.30562562 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 9.233752552 1.126915289 0.63911984 1 0 0 1 C14H13NO3 1.507797128 black -1.418631617 -1.255579027 0.142327616 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 40161 1 14 927 3.121 82.945137 101 dichloromethyl propyl sulfone C4H8Cl2O2S 951 978 30.90% w9n11 153561 Trichloromethane CHCl3 930 942 13.20% 67-66-3 replib 12008 Trichloromethane CHCl3 930 942 13.20% 67-66-3 w9n11 23557 met_898 2.22E+06 2.02E+06 2.37E+06 2.83E+06 1.21E+06 1.71E+06 1.02E+06 901492 1.12E+06 164364 311073 20977 855200 867772 1.28E+06 13840 22667 41848 21.08212825 20.94592386 21.17645563 21.43237062 20.20657562 20.70556489 19.96013772 19.78195516 20.0950673 17.32653482 18.24689365 14.35652075 19.70590233 19.72695651 20.28771238 13.75655632 14.46830584 15.35287105 met898 18.32034632 0.005479569 2.276354087 2.000528692 2.17021431 2.204187291 1.251315932 0.585585072 20.78150371 21.06816925 19.94572006 16.64331641 19.90685707 14.52591107 0 1 1 1 1 4 18.41799477 1.128326073 0.048467697 1 0 1 2 C4H8Cl2O2S 26.57646171 red 1.111876608 0.920564003 1.302666064 1.208655943 1.151791636 1.528183836 1.555311322 1.493302079 1.552346674 1.247430563 1.452651636 1.50795951 1.515730237 1.386273103 1.315953086 1.425276387 1.410975913 1.352389897 39787 1 8 4353 14.616 110.989845 -223 " 2,2-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)propan-1-ol" C9H16N2O 818 903 47.80% w9n11 103731 3-Trimethylsilylbutyne C7H14Si 797 797 20.30% w9n11 31239 " 5,5-Dimethylhex-3-en-2-one" C8H14O 746 760 4.09% w9n11 31695 met_884 2445 2248 2578 3977 3552 4789 1848 1501 1584 1823 1324 866 1219 500 1751 1691 1931 2017 11.25561875 11.13442632 11.33203655 11.95746485 11.79441587 12.22550872 10.85174904 10.55170826 10.62935662 10.83209885 10.37068741 9.758223215 10.25148241 8.965784285 10.77396337 10.72366094 10.91513245 10.97799537 met884 15.80952381 0.014813677 -0.173005692 -0.690456115 -0.427507587 -0.616653579 -0.536871559 -0.423186882 11.99246314 11.24069387 10.67760464 10.32033649 9.997076688 10.87226292 1 1 1 1 1 5 10.62159492 1.129064254 0.048467697 1 0 1 2 C9H16N2O 7.593722291 red 0.829803778 0.889587607 0.62992499 1.15369366 1.676824373 1.20438799 1.247043355 1.272033404 1.385210593 1.133434464 1.291355389 1.342481253 1.288527439 1.431587679 1.397189654 1.01617857 0.878893637 1.057801188 19 1 21 7030 23.598 109.028542 -521 " 3,3-Dimethylocta-4,7-diene-2,6-dione" C10H14O2 733 895 47.90% w9n11 99854 " trans-3-methyl-2-(1-methylethyl)-1,7-dioxaspiro[5.5]undec-3-en-5-one" C13H20O3 712 870 20.40% 112897-25-3 w9n11 249718 1-(1-Oxoheptyl)-1-cyclohexene C13H22O 694 848 10.50% w9n11 167188 met_1 3793 4353 1660 1632 33510 3370 2548 526 2196 1053 3534 1375 876 5820 6559 1237 2007 2144 11.88912366 12.0877943 10.69696753 10.67242534 15.03230407 11.71853288 11.31514956 9.038918989 11.10066234 10.04028972 11.78708632 10.4252159 9.77478706 12.50680344 12.67926016 10.27262978 10.9708249 11.06608919 met1 5.350649351 0.499688266 -0.03699797 -0.605629142 -0.480657785 -0.142810884 -0.416622224 -0.45173498 12.47442076 11.55796183 10.4849103 10.75086398 11.65361689 10.76984796 1 1 1 1 1 5 11.04344019 1.129577428 0.533657222 1 0 0 1 C10H14O2 4.620245021 black -0.609328743 -0.420326441 -0.787232242 -0.555691818 0.677792729 -0.233094822 -0.259559674 -0.879215476 -0.303198206 -0.646581661 -0.109770058 -0.493514954 -0.683665346 0.110688195 0.144544498 -0.574448781 -0.391423074 -0.389333084 20366 1 10 13762 46.184002 149.09906 -1424 " endo-3-ethyl-10,10-dimethyltricyclo[5.2.1.0(2,6)]decane" C14H24 581 593 20.50% 105883-27-0 w9n11 161559 dimethyl [3-hydroxy-1-cyclopentenyl]phosphonate C7H13O4P 574 586 15.70% 128389-13-9 w9n11 158474 " Sydnone, 3-(4-nitrophenyl)- (CAS)" C8H5N3O4 573 709 15.10% 6299-51-0 w9n11 200130 met_355 500 500 500 500 10033 500 500 500 500 500 500 500 500 500 500 500 500 5858 8.965784285 8.965784285 8.965784285 8.965784285 13.29246543 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.51619248 met355 8.380952381 0.21150076 -0.612427874 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.624190278 10.40801133 8.965784285 8.965784285 8.965784285 8.965784285 10.14925368 1 1 1 1 1 5 9.202478164 1.131000927 0.239818854 1 0 0 1 C14H24 3.228370292 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -0.084947702 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29235 0.94231 70 13124 44.043999 69.070007 -1374 Phenyl crotonate C10H10O2 431 950 44.90% w9n11 90733 " Bromo{2'-[(1""-phenyl-5"",6""-dihydropyrrilo[2,1-a]isoquinolin-3""-ylcarbonyl)oxy]phenyl}-bis(triphenylphosphine)-palladium" C43H33BrNO2PPd 402 515 12.70% w9n11 815826 " Bromo{2'-(1""-phenyl-5"", 6""-dihydropyrrolo[2,1-a]isoquinolin-3""-yl)carbonyloxy)phenyl}-bis(triphenylphosphine)palladium" C61H49Br2NO2P2Pd 402 515 12.70% w9n11 818794 met_623 500 69473 500 500 17881 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 16.08416478 8.965784285 8.965784285 14.1261398 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met623 4.432900433 0.618306107 -0.534607058 -0.678893058 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.68590279 11.33857778 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.440342984 1.131940101 0.643228235 1 0 0 1 C10H10O2 1.568204717 black -0.147959526 -0.215053794 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 31169 1 18 1471 4.946 55.054447 150 2-methyl-3-oxazoline C4H7NO 868 920 86.20% w9n11 4617 3-(3-Dimethylamino)propoxy-1H-indazole C12H17N3O 756 841 5.37% w9n11 233783 " 2-Propenoic acid, methyl ester" C4H6O2 735 791 2.28% 96-33-3 w9n11 4803 met_739 71713 87706 98501 495788 311139 420643 329122 252375 275486 23132 33014 46720 62935 61158 105396 76035 74421 90435 16.12994705 16.42038792 16.58785075 18.91936383 18.24719972 18.68223681 18.32826294 17.94520948 18.07161948 14.49760239 15.01079033 15.51175265 15.94157494 15.90025361 16.68546059 16.21437604 16.18342216 16.46459361 met739 18.66666667 0.004765232 1.672960828 0.716162114 1.657531205 1.142365011 0.794029088 1.072815295 18.61626678 16.37939524 18.11503063 15.00671512 16.17576305 16.28746394 1 1 1 1 1 5 16.3928736 1.135631692 0.048467697 1 0 1 2 C4H7NO 11.13110534 red 0.900444905 0.225136041 0.259640956 0.574737881 0.369749195 0.205182043 0.44763917 0.437016295 0.33103733 0.722548567 0.388615821 0.717562894 0.302801387 0.366308711 0.327067888 0.588995869 0.363321859 0.346046635 2368 1 12 10882 36.521999 65.943665 -115 1-(2-Butenyl)-3-methyl-1H-indole C13H15N 799 915 92.00% w9n11 144165 1-Diazo-4-(indol-3-yl)butan-2-one C12H11N3O 679 777 4.82% w9n11 217826 2-Diazo-4-(3-indolyl)-3-butanone C12H11N3O 664 760 2.92% w9n11 217801 met_47 500 500 500 1338 500 2404 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 10.3858624 8.965784285 11.23122118 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met47 10.97835498 0.089047706 -0.674958834 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.19428929 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.137021477 0.137896733 1 0 0 1 C13H15N 1.805587504 black 0.912293988 0.924500929 0.977482814 -1.031289174 -1.021077498 -0.996562187 -0.929047357 0.906309536 -0.894633495 -0.952450498 -0.89416719 0.740282605 -0.912222436 -0.902007961 0.248313001 -0.937350513 -0.944790729 -0.967098111 36641 1 16 822 2.769 55.018124 -744 Propargyl alcohol C3H4O 740 995 15.20% 107-19-7 w9n11 554 Propargyl alcohol C3H4O 740 995 15.20% 107-19-7 mainlib 18950 2-Propyn-1-ol (CAS) C3H4O 740 994 15.20% 107-19-7 w9n11 548 met_845 130356 99428 111706 166124 204585 230605 49555 45114 39127 69493 500 64519 46005 37017 44102 65837 63277 69154 16.99209746 16.60136457 16.76934715 17.34190099 17.64234085 17.81506427 15.59674301 15.46128759 15.25587688 16.08458004 8.965784285 15.97743646 15.48950305 15.17590036 15.42855646 16.00661098 15.94939358 16.07752508 met845 15.75757576 0.015116027 1.38979699 0.828623826 0.907042244 0.911224573 0.429152669 0.996561543 17.5997687 16.78760306 15.43796916 13.67593359 15.36465329 16.01117655 1 1 1 1 1 5 15.45546713 1.138740651 0.048467697 1 0 1 2 C3H4O 19.86931166 red -0.04803113 0.088374132 0.105185791 1.596784156 1.611171226 1.746435341 1.316416649 1.358761124 1.262216006 1.242092732 1.746377688 1.922501799 1.206526443 1.29789762 1.436064572 1.383729089 1.561412637 1.53695996 6308 1 28 7865 26.398998 83.085373 -623 4-(Phenylsulfayl)-1-oxaspiro[4.5]decane C15H20OS 629 895 57.70% w9n11 318181 " 1-Methyl-4-propenyl-2,5-cyclohexadien-1-ol" C10H14O 568 830 10.00% w9n11 67583 " 1-Methyl-4-isopropenyl-2,5-cyclohexadien-1-ol" C10H14O 568 830 10.00% w9n11 67584 met_76 21009 20739 12347 21016 500 19731 500 21975 500 14267 500 500 500 500 500 11869 500 500 14.35871987 14.34005871 13.59187293 14.35920049 8.965784285 14.26817646 8.965784285 14.42357554 8.965784285 13.80039438 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.53491077 8.965784285 8.965784285 met76 3.948051948 0.683706423 -0.025105717 0.09048854 -0.400188215 -0.909665007 -0.461594653 -0.526808439 12.53105374 14.09688384 10.78504804 10.57732098 8.965784285 10.48882645 0 1 1 1 1 4 10.98277272 1.140973601 0.699186568 1 0 0 1 C15H20OS 3.147292674 black 0.212615759 0.112769235 0.183274565 -0.014875599 0.020566564 0.057678869 0.302593477 0.270891494 0.262617991 0.955173743 1.098219858 1.232191514 0.253391106 0.251989244 0.289218406 1.159835571 1.161553378 1.121992153 21175 1 96 12394 41.594997 98.080437 -788 " (11E)-(+-)-11-Ethylidene-7,8,9,10-tetrahydro-2-methoxy-7-methylene-5,9-methanocycloocta[d]pyrimidine-5(6H)-carboxylic acid methyl" C17H20N2O3 523 909 59.00% w9n11 465420 " 2,7,12-Trimethyl-8,9,10,11-tetradehydrocyclononadecenone" C22H20O 501 872 23.30% w9n11 467019 (.mui.-tert-Butyldifluorosilyl)(dicarbonyl)pentadienyliron(0)-complex C11H14F2FeO2Si 478 832 8.52% w9n11 463774 met_388 26397 24770 18571 7644 3926 4400 2193 500 500 500 1266 1219 1798 500 1948 500 500 1175 14.68808636 14.59630625 14.18076388 12.90011206 11.93884446 12.10328781 11.0986901 8.965784285 8.965784285 8.965784285 10.30606169 10.25148241 10.81217731 8.965784285 10.92777796 8.965784285 8.965784285 10.19844504 met388 14.21645022 0.027309568 -0.083259045 0.198123271 -0.705165615 -0.549225861 -0.672533736 -0.836717104 12.31408144 14.4883855 9.676752889 9.841109462 10.23524652 9.376671204 0 1 1 1 1 4 10.72363311 1.148312453 0.065061594 1 0 1 2 C17H20N2O3 2.357986394 red -1.418631617 -1.255579027 -1.266897303 0.130941268 0.348662713 0.97956309 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 17351 1 9 4048 13.593 77.95929 160 " 2,5,5-Trimethyl-[2-13C]-1-pyrroline-N-oxide" C7H13NO 935 988 54.30% w9n11 32730 " (+-)-(3S*,4S*,5R*)-Dihydroxy-3-acetyl-3,4,5-trimethyl-2(3H)-furanone" C9H14O3 917 969 28.00% w9n11 108461 " (+-)-(3S*,4S*,5S*)-Dihydroxy-3-acetyl-3,4,5-trimethyl-2(3H)-furanone" C9H14O3 899 950 14.40% w9n11 108460 met_302 500 500 500 500 500 10168 500 500 500 500 500 500 500 500 500 747 762 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.31174832 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.544964433 9.573647187 8.965784285 met302 8.484848485 0.204688988 -0.614529169 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.840214037 10.41443896 8.965784285 8.965784285 8.965784285 8.965784285 9.361465302 1 1 1 1 1 5 9.044920488 1.151412992 0.233315313 1 0 0 1 C7H13NO 5.735252704 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -0.006838937 -0.209354409 -0.613967423 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.32422153 -0.967098111 2886 1 27 8890 29.837999 97.100975 -830 4(3)-Methyl-2-furfuryl alcohol C6H8O2 601 807 38.90% w9n11 17622 " Cyclohexene, 1-(1,1-dimethylethoxy)-3-methyl-" C11H20O 561 619 9.02% 40648-24-6 w9n11 105154 " Cyclohexene, 1-(1,1-dimethylethoxy)-3-methyl-" C11H20O 561 619 9.02% 40648-24-6 mainlib 70366 met_56 11036 11171 6585 500 15113 10008 500 12031 13041 500 500 500 500 500 500 500 500 500 13.42992974 13.44747072 12.68496773 8.965784285 13.88350245 13.28886607 8.965784285 13.55446894 13.67076688 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met56 8.692640693 0.191615814 -0.157591465 -0.158580664 -0.046534664 -0.909665007 -0.920334869 -0.949746451 12.04605094 13.18745606 12.06367337 8.965784285 8.965784285 8.965784285 0 0 1 1 1 3 10.42969646 1.154976177 0.220734902 1 0 0 1 C6H8O2 3.254272346 black 0.378505547 0.206438341 0.220394718 0.397766489 0.314354669 0.278616734 0.423854743 0.402384002 0.382232079 0.767923338 0.503810681 0.263231332 0.476820104 0.369690512 0.368592104 0.578075321 0.45141246 0.406991514 30334 1 44 8890 29.837999 97.100975 -744 " (R)-(+)-2-(Diethylamino)-2'-hydroxy-1,1'-binaphthyl" C24H23NO 740 740 23.90% w9n11 568216 3-(4'-Methoxyphenyl)-1-acetyl-2-phenylindolizine C23H19NO2 736 736 20.20% w9n11 568148 " 2,3,5,6-Tetramethoxydibenzo[f,hi]indolizine-11-one" C19H19NO5 726 726 14.20% w9n11 567464 met_683 11036 11171 6585 500 15113 10008 500 12031 13041 500 500 500 500 500 500 500 500 500 13.42992974 13.44747072 12.68496773 8.965784285 13.88350245 13.28886607 8.965784285 13.55446894 13.67076688 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met683 8.692640693 0.191615814 -0.157591465 -0.158580664 -0.046534664 -0.909665007 -0.920334869 -0.949746451 12.04605094 13.18745606 12.06367337 8.965784285 8.965784285 8.965784285 0 0 1 1 1 3 10.42969646 1.154976177 0.220734902 1 0 0 1 C24H23NO 3.254272346 black -1.418631617 -1.255579027 -0.706208467 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.673321869 -0.937350513 -0.944790729 -0.651310668 42282 1 19 5631 18.903999 96.08625 -890 3-methyl-N-methylenebutenylamine (2 isomers) C6H11N 676 841 56.70% w9n11 8577 " Pyridine, 1-ethyl-1,2,3,6-tetrahydro-" C7H13N 645 748 15.40% 6972-40-3 w9n11 17116 " Pyridine, 1-ethyl-1,2,3,6-tetrahydro-" C7H13N 645 748 15.40% 6972-40-3 mainlib 5012 met_935 7761 10038 9018 8453 3463 2265 500 500 500 1362 500 500 500 500 3313 1734 500 3184 12.92202684 13.29318423 13.13859179 13.04524773 11.75780667 11.14529533 8.965784285 8.965784285 8.965784285 10.41151099 8.965784285 8.965784285 8.965784285 8.965784285 11.69392249 10.75988818 8.965784285 11.63662462 met935 13.78354978 0.032149737 -0.175242008 -0.177313631 -0.907767027 -0.650254706 -0.783154628 -0.538772644 11.98278325 13.11793429 8.965784285 9.447693186 9.875163686 10.45409903 0 1 1 1 1 4 10.37213489 1.155286098 0.071708468 1 0 1 2 C6H11N 5.082853104 red 1.582917118 1.549515305 1.72228741 1.657216564 1.650014247 1.721754544 1.967577348 1.915620632 1.894541836 1.751925279 1.970366019 2.045288052 1.976075048 1.961855713 1.902667596 1.865874081 1.921948759 1.900224364 20209 1 39 12858 43.151001 149.097275 -282 " 10-Methoxy-5,6-dihydro-9H-benzo[h]pyrimido[4,5-b]quinolin-8-one" C16H13N3O2 773 799 32.30% w9n11 406791 " 2-Benzyl-{pyrido[2,3-b]thiopyrano[4,3-c]pyrazole}" C16H13N3S 765 878 24.10% w9n11 406835 " 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, [R-[R*,R*-(E)]]- (CAS)" C20H40O 765 875 24.10% 150-86-7 w9n11 455623 met_350 93040 75317 59612 22809 44244 500 500 500 500 500 500 500 500 500 500 24772 500 43267 16.50556348 16.20068792 15.86331516 14.47731558 15.4331942 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 14.59642273 8.965784285 15.40097947 met350 5.956709957 0.428056922 0.099376681 0.664315079 -0.907767027 -0.909665007 -0.920334869 0.161527608 12.95876469 16.18985552 8.965784285 8.965784285 8.965784285 12.98772883 0 1 1 1 0 3 11.21498744 1.155486331 0.461246226 1 0 0 1 C16H13N3O2 3.455244874 black -0.302133036 -0.102521147 0.040177613 0.110704421 0.102453356 0.232388076 0.255104878 0.240222737 0.242642459 0.128643933 0.258849289 0.137693874 0.26390052 0.201393026 0.151204038 -0.937350513 0.158514731 0.095654698 20371 1 23 14007 47.006001 149.100464 -988 " 4,5-Dicyano-3-methylisothiazole" C6H3N3S 640 762 35.60% w9n11 64199 2-Sulfamoyliminoxazolidine C3H7N3O3S 622 659 18.40% w9n11 96059 1-Methyl-4-[2'-(methylthio)ethenyl]-benzene C10H12S 611 650 12.60% w9n11 95008 met_356 500 500 500 500 9107 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 13.15276017 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met356 10.97835498 0.089047706 -0.625468911 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.36144291 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.15566498 0.137896733 1 0 0 1 C6H3N3S 3.171945301 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 0.069574386 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30685 1 43 13888 46.606998 149.025177 -458 " 2-phenyl-4,5-di(methoxycarbonyl)-3,6-heptanopyridine" C22H25NO4 780 780 47.10% 104719-74-6 w9n11 621060 13-Acetoxyoxoberberine C22H19NO7 773 773 36.10% 66054-87-3 w9n11 688591 " (1'S,2S/R)-N-[o-(1'-Hydroxy-1'-(?-naphthyl)methyl)benzenesulfonyl]-2-hydroxymethylpyrrolidine" C22H23NO4S 738 738 9.06% w9n11 671527 met_710 500 318537 500 12975 9286 500 500 500 500 500 500 2620 2244 500 500 500 3195 7275 8.965784285 18.28110143 8.965784285 13.66344692 13.18084157 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.3553511 11.13185696 8.965784285 8.965784285 8.965784285 11.64160022 12.82873153 met710 2.043290043 0.915674448 -0.186474663 -0.482972587 -0.907767027 -0.705680841 -0.69063319 -0.349367291 11.93669092 12.07089 8.965784285 9.762306555 9.68780851 11.14537201 0 1 1 1 1 4 10.32643227 1.155935623 0.919065835 1 0 0 1 C22H25NO4 3.197485 black -1.418631617 -1.255579027 -1.266897303 1.660321585 1.579697531 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 36347 1 36 10234 34.347 89.059105 -1275 15-Crown-5 C10H20O5 540 724 17.70% 33100-27-5 replib 4006 15-Crown-5 C10H20O5 540 724 17.70% 33100-27-5 w9n11 235408 12-Crown-4 C8H16O4 537 730 15.60% 294-93-9 mainlib 16799 met_832 8115 10170 8239 5818 5900 2453 500 500 500 500 500 500 500 500 500 4611 4058 6871 12.98637538 13.31203206 13.00825353 12.50630758 12.52649924 11.26033152 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.17086395 11.98655315 12.74630437 met832 17.24675325 0.008417914 -0.142915003 -0.181732439 -0.907767027 -0.909665007 -0.920334869 -0.028515197 12.09771278 13.10222032 8.965784285 8.965784285 8.965784285 12.30124049 0 1 1 1 0 3 10.46016273 1.156551106 0.048467697 1 0 1 2 C10H20O5 2.59292238 red 0.954409804 0.91280879 0.991918798 1.114773945 1.149416194 1.286749294 1.128727967 1.178981248 1.212364615 1.602470174 1.197483185 1.279429139 1.274976942 1.207343762 1.155693437 1.246282173 1.230533764 1.146179527 42436 1 13 709 2.39 55.054546 552 " Methane, iodo- (CAS)" CH3I 929 938 97.60% 74-88-4 w9n11 52517 " (4S,5S)-4-Benzyl-5-[(E)-3-hydroxy-1-propenyl]oxazolidin-2-one" C13H15NO3 723 969 0.97% w9n11 274556 Ethyl 2-(Ethoxycarbonyl)amino-3-methylbut-3-enoate C10H17NO4 701 939 0.38% w9n11 222566 met_938 86862 63204 63022 384877 351275 337712 224420 200486 198316 500 53298 48998 121919 108895 92407 43400 59418 68381 16.40643755 15.94772824 15.94356792 18.55403793 18.42224138 18.36543392 17.77584173 17.61314197 17.59744155 8.965784285 15.70179378 15.58043524 16.89556345 16.73257819 16.49571452 15.40540742 15.85861242 16.0613079 met938 15.4978355 0.016718739 1.626076591 0.640020973 1.530387123 1.293507493 0.33977447 0.931073002 18.44723774 16.09924457 17.66214175 13.41600443 16.70795205 15.77510925 1 1 1 1 1 5 15.93209041 1.15786675 0.049713917 1 0 1 2 CH3I 23.0353749 red -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 0.511986318 0.527062539 0.72784114 -0.91438692 0.429116903 0.477303068 0.458579408 0.628945687 0.712480332 0.665276052 30843 1 17 15821 53.093002 393.4151 177 " 5,6,7-Triphenyl-2,3,4,7-tetramethyl-1-phospha-2,5-nor-bornadiene" C28H27P 899 899 78.10% w9n11 667895 LANOSTEROL C30H50O 813 813 6.95% w9n11 711033 " (3R,4S)-4-[(R)-1-Hydroxy-2-(1-cyclohexenyl)ethyl]-3-phenoxy-1-(p-methoxyphenyl)-2-azetidinone" C24H27NO4 812 812 6.68% w9n11 665973 met_721 500 500 500 6837 757 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 12.73914771 9.56414949 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met721 10.97835498 0.089047706 -0.609940758 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.42302716 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.162533787 0.137896733 1 0 0 1 C28H27P 7.409923816 black -0.359437463 -0.253647767 -0.234291002 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 22012 1 11 9294 31.194 161.095932 -240 2-Phenyltetrahydrofpyran C11H14O 802 874 61.10% w9n11 91403 " Acetic acid, (1,3-dioxo-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-" C9H6N2O4 733 754 9.07% mainlib 150782 " Acetic acid, (1,3-dioxo-1,3-dihydropyrrolo[3,4-c]pyridin-2-yl)-" C9H6N2O4 733 754 9.07% w9n11 196477 met_418 500 500 500 500 11277 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 13.4610957 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met418 10.97835498 0.089047706 -0.596686782 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.46422142 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.167128395 0.137896733 1 0 0 1 C11H14O 5.164324293 black -1.418631617 -1.255579027 -0.38137653 -1.031289174 0.49642315 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 31866 1 43 9898 33.219997 58.041508 -733 2-Tridecanone C13H26O 743 747 33.40% 593-08-8 replib 6800 2-Tridecanone C13H26O 743 747 33.40% 593-08-8 w9n11 177941 2-Undecanone (CAS) C11H22O 721 783 13.20% 112-12-9 w9n11 110041 met_751 44206 71265 46892 59715 62457 52775 8675 5515 6083 9086 5781 4639 19583 14436 14578 6478 8296 5353 15.43195458 16.12090609 15.51705419 15.86580575 15.93057565 15.68756705 13.08264804 12.42914517 12.57056729 13.14942959 12.49710336 12.17959813 14.25731417 13.81738343 13.83150519 12.66133275 13.01820018 12.38613194 met751 18.00865801 0.006210595 0.896207323 0.526146989 0.138266034 0.513820302 0.112838373 0.078766031 15.82798282 15.68997162 12.69412017 12.60871036 13.96873426 12.68855496 1 1 1 1 1 5 13.53001827 1.16984194 0.048467697 1 0 1 2 C13H26O 1.747185829 red -0.342401671 -0.267420411 -0.342184976 -1.031289174 -0.57507506 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.286997672 -0.944790729 -0.967098111 44296 0.999939 41 11722 39.339996 135.080734 109 " Methyl 2-methylene-5,5,8a-trimethyl-6-(acetoxy)-perhydronaphthalene-1-carboxylate" C18H28O4 862 965 76.10% w9n11 486810 " N-[1'-Cyano-2'-(3"",4""-methylenedioxyphenyl)ethyl]-acetamide" C12H12N2O3 822 920 17.70% w9n11 271189 " (1R(*),2R(*),5R(*),8S(*))-2,5-Dihydroxy-1-methoxy-8-octylbicyclo[2.2.2]octane" C17H32O3 786 880 4.36% 130550-10-6 w9n11 421812 met_964 162713 83018 120507 39969 39786 43448 500 26725 500 44024 500 500 500 28022 500 44222 58054 56447 17.31196999 16.34113656 16.87875743 15.28659386 15.27997324 15.40700215 8.965784285 14.70590233 8.965784285 15.42600261 8.965784285 8.965784285 8.965784285 14.77427231 8.965784285 15.43247665 15.82510785 15.78460929 met964 15.01298701 0.020155945 0.755733849 0.845039907 -0.373931606 -0.355941796 -0.307346046 0.905124361 15.32452308 16.84395466 10.87915697 11.11919039 10.90194696 15.68073127 0 1 1 1 0 3 13.08499605 1.17115229 0.053741495 1 0 1 2 C18H28O4 3.43367432 red -0.460625572 -0.303545948 -0.293682122 -1.031289174 -0.599082883 -0.555379813 -0.563680971 -0.53241251 -0.586099818 -0.579448933 -0.89416719 -0.91438692 -0.455839763 -0.902007961 -0.914764625 -0.483048657 -0.594222197 -0.527934408 21977 1 19 7149 23.997 69.069305 180 " endo-6,syn-7-dibrom-3,4-dichlorbicyclo[3.1.1]hept-2-en" C7H6Br2Cl2 831 831 58.50% 102870-41-7 w9n11 511148 di-tert-butylchlorboran C8H18BCl 809 809 23.10% 81175-90-8 w9n11 86686 " 2,3,4-trimethyl-1,3,4,2-thiadiazaborolidin-5-thione" C4H9BN2S2 802 802 17.70% 95962-68-8 w9n11 85655 met_416 500 500 4582 500 21390 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 12.16176174 8.965784285 14.38464886 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met416 4.502164502 0.609050549 -0.51047607 -1.018529058 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.77207248 10.0311101 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 9.178849449 1.173575461 0.63911984 1 0 0 1 C7H6Br2Cl2 2.878247489 black -0.070583701 -0.124791205 -0.093289432 0.194647664 0.055674271 0.115717437 -0.929047357 -0.899620229 0.065995483 0.306229574 0.158374887 -0.010253758 -0.912222436 0.113443794 -0.914764625 0.246213454 0.211027665 0.131257633 29979 1 27 13502 45.312 149.026184 -155 " 2-Benzylidene-3-oxo-4-(octylsulfanyl)-2,3-dihydrothiophene-1-dioxide" C12H22O2S2 936 999 5.14% w9n11 356992 " (1?,3?,4?)-3,4-Bis[dimethyl(4-methylphenyl)silyl]cyclopentan-1-yl acetate" C25H36O2Si2 936 999 5.14% w9n11 707890 " (2R,4S,7S)-1,1-Dibromo-6-[(2R,5R,6S)-5-ethyl-5-methoxymethoxy-6-methyltetrahydropyran-2-yl]-4,7-dimethoxymethoxy-3-(tetrahydropyran-" C27H48Br2O9 936 999 5.14% w9n11 808975 met_658 500 1.22E+06 1.14E+06 50147 30353 500 500 500 500 500 500 500 500 500 500 4660 6933 6057 8.965784285 20.21844972 20.12060239 15.61387578 14.88955149 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.18611424 12.75926405 12.5643877 met658 4.761904762 0.574693077 0.154206171 0.720033032 -0.907767027 -0.909665007 -0.920334869 0.027301886 13.15640385 16.43494547 8.965784285 8.965784285 8.965784285 12.50325533 0 1 1 1 1 4 11.16711073 1.178138569 0.607772971 1 0 0 1 C12H22O2S2 3.288890007 black -1.021041821 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30095 1 48 13502 45.312 149.026184 -155 " 2-Benzylidene-3-oxo-4-(octylsulfanyl)-2,3-dihydrothiophene-1-dioxide" C12H22O2S2 936 999 5.29% w9n11 356992 " (1?,3?,4?)-3,4-Bis[dimethyl(4-methylphenyl)silyl]cyclopentan-1-yl acetate" C25H36O2Si2 936 999 5.29% w9n11 707890 " (2R,4S,7S)-1,1-Dibromo-6-[(2R,5R,6S)-5-ethyl-5-methoxymethoxy-6-methyltetrahydropyran-2-yl]-4,7-dimethoxymethoxy-3-(tetrahydropyran-" C27H48Br2O9 936 999 5.29% w9n11 808975 met_665 500 1.22E+06 1.14E+06 50147 30353 500 500 500 500 500 500 500 500 500 500 4660 6933 6057 8.965784285 20.21844972 20.12060239 15.61387578 14.88955149 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 12.18611424 12.75926405 12.5643877 met665 4.761904762 0.574693077 0.154206171 0.720033032 -0.907767027 -0.909665007 -0.920334869 0.027301886 13.15640385 16.43494547 8.965784285 8.965784285 8.965784285 12.50325533 0 1 1 1 1 4 11.16711073 1.178138569 0.607772971 1 0 0 1 C12H22O2S2 3.288890007 black -1.418631617 1.250744314 -1.266897303 -1.031289174 -1.021077498 0.443938201 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.086636679 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 20124 1 11 15309 51.375 149.045868 -100 " 2-Methylimidazo[1,2-a]pyrazin-3(7)-one" C7H7N3O 800 805 95.30% w9n11 64305 1-Diazo(2-pyrrolyl)-2-propanone C7H7N3O 662 667 3.39% w9n11 64304 " 6,7-Dimethyl-triazolo(4,3-b)(1,2,4)-triazine" C6H7N5 621 626 0.77% 61139-73-9 w9n11 64211 met_346 500 500 500 500 1438 5027 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 10.48984796 12.29548197 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met346 10.97835498 0.089047706 -0.566215641 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.58370474 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.180454983 0.137896733 1 0 0 1 C7H7N3O 2.901136117 black -0.524205814 -0.534420602 -0.625475813 -1.031289174 -1.021077498 -0.779563291 -0.819921625 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.633987108 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 40849 1 6 5981 20.078001 122.036217 -134 " cis-Ethyl 5-cyano-2,5-dimethyl-2,5-dihydrofuran-2-carboxylate" C10H13NO3 907 992 15.60% 78582-65-7 w9n11 168255 " trans-Ethyl 5-cyano-2,5-dimethyl-2,5-dihydrofuran-2-carboxylate" C10H13NO3 907 992 15.60% 78582-66-8 w9n11 168256 " 2-(2,6-dimethylphenoxy)tetrahydro-2H-pyran" C13H18O2 899 983 11.70% w9n11 198391 met_907 500 500 500 2801 500 8115 3750 500 500 500 500 500 500 500 500 500 2639 1520 8.965784285 8.965784285 8.965784285 11.45172627 8.965784285 12.98637538 11.87267488 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.36577564 10.56985561 met907 10.94372294 0.090131393 -0.413686717 -1.313702649 -0.631646001 -0.909665007 -0.920334869 -0.58187065 11.13462864 8.965784285 9.934747817 8.965784285 8.965784285 10.30047184 1 1 1 1 1 5 9.426514503 1.181203152 0.138781861 1 0 0 1 C10H13NO3 6.078105933 black 0.06757183 0.21444786 -0.089194338 0.471833195 0.491730686 0.528999661 0.668020167 0.703959157 0.93231833 0.49697743 0.635078295 0.724341556 0.76997908 0.718449176 0.742990975 0.209367895 0.241547998 0.306534616 10443 1 53 12886 43.244999 64.015984 -309 " DIMETHYL 1-METHYL-4-PHENYL-1,4-DIHYDROQUINOLINIC ACID" C16H17NO4 678 929 49.20% 61209-77-6 w9n11 429683 " 3,4-Epoxy-6a,7a-dimethyl-2-oxooctahydrodifuro[2,3-b,3',2'-d]furan" C10H12O6 673 802 39.70% w9n11 259650 (E)-?-[2-Hydroxyphenylethylene]benzeneethanol-D2 C15H12D2O2 637 752 9.80% w9n11 256688 met_160 500 500 500 500 500 16168 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.98085361 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met160 10.97835498 0.089047706 -0.552670989 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.63747406 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.186452152 0.137896733 1 0 0 1 C16H17NO4 1.480309527 black -0.247321356 -1.255579027 -0.113659054 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 43064 1 12 14942 50.143002 69.070038 -161 " (1?,4?,4a?9a.alpha)-4,4a,5,6,7,8,9,9a-octahydro-10,10-dimethyl-1,4-methano-1H-cyclohepta[d]pyridazine" C12H20N2 720 830 89.10% 109764-56-9 w9n11 160861 " 3-Cyclopentylpropionamide, N-phenyl-N-methyl-" C15H21NO 559 676 2.20% mainlib 84293 " 3-Cyclopentylpropionamide, N-phenyl-N-methyl-" C15H21NO 559 676 2.20% w9n11 269662 met_947 500 500 500 500 16277 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 13.9905472 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met947 10.97835498 0.089047706 -0.547264191 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.64070526 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.186812544 0.137896733 1 0 0 1 C12H20N2 1.377461166 black 1.452767571 1.330865812 1.388722412 1.528367749 1.535270589 1.569752314 1.540946911 1.465958131 1.424523239 1.718660477 1.581094532 1.456270427 1.65999246 1.587656763 1.520947871 1.706008114 1.648991633 1.611284221 39786 1 7 4261 14.307 110.989944 -315 " 2,2-Dimethyl-1-(1-methyl-1H-imidazol-2-yl)propan-1-ol" C9H16N2O 811 920 53.10% w9n11 103731 3-Thiophenecarboxaldehyde C5H4OS 782 891 15.00% 498-62-4 replib 17629 3-Thiophenecarboxaldehyde C5H4OS 775 855 15.00% 498-62-4 replib 17630 met_883 889 1143 1030 2475 2327 4680 500 926 1011 937 500 1004 927 864 500 898 798 1225 9.796039609 10.15860969 10.00842862 11.27321281 11.1842555 12.19229281 8.965784285 9.854868383 9.981567282 9.871905238 8.965784285 9.971543554 9.856425529 9.754887502 8.965784285 9.810571635 9.640244936 10.25856603 met883 16.22510823 0.012595388 -0.296594177 -1.034414874 -0.73127914 -0.750566007 -0.737675506 -0.690959393 11.54992037 9.98769264 9.600739983 9.603077692 9.525699105 9.903127535 1 1 1 1 1 5 9.724067391 1.187766385 0.048467697 1 0 1 2 C9H16N2O 7.757737052 red 1.308083578 1.357803435 1.025219136 1.642914929 1.703087811 1.720594832 1.840459181 1.864768084 1.979122717 1.617720502 1.752490657 1.916901196 1.856232712 1.921353567 1.907808808 1.361560088 1.350864695 1.512736158 20879 0.997 248 12598 42.278999 161.097702 -1502 " 2-Methyl 7,8,9,10-Tetrahydro-6H-pyrido[1,2-a]azepinium Iodide" C11H16IN 522 949 17.30% w9n11 434097 " (2,2-Diethoxyvinyl]trimethylsilane" C9H20O2Si 522 853 17.30% w9n11 149936 " Methyl ?,D-lyxo-hexopyranosid-4-ulose" C7H12O6 519 894 15.30% w9n11 158423 met_375 42864 34294 33438 19753 18723 13794 500 500 500 500 500 500 500 8430 8574 21847 16540 19167 15.38747887 15.06566857 15.02920094 14.26978416 14.192524 13.75175325 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.04131692 13.0657527 14.41514756 14.01367161 14.22633693 met375 15.67099567 0.015633147 0.406744719 0.382880709 -0.907767027 -0.131291015 -0.920334869 0.501424522 14.0713538 15.16078279 8.965784285 8.965784285 11.6909513 14.21838537 0 1 1 1 0 3 11.80033761 1.192453494 0.048467697 1 0 1 2 C11H16IN 3.810348064 red -1.418631617 -0.369707826 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 25740 0.921644 142 12598 42.278999 161.097702 -1428 " 3-amino-2-cyano-6-methyl-6,7-dihydrothieno[2,3-b]pyrazine S-oxide" C8H8N4OS 421 681 37.50% 116749-52-1 w9n11 202072 " (5?,6?,7?)-7-HYDROXY-5,6-DIMETHYLBICYCLO[4.4.0]DEC-1-EN-3-ONE" C12H18O2 412 690 27.20% 62618-21-7 w9n11 166097 5-Acetylbithiophene C10H8OS2 373 538 6.42% w9n11 202529 met_508 42864 34294 33438 19753 18723 13794 500 500 500 500 500 500 500 8430 8574 21847 16540 19167 15.38747887 15.06566857 15.02920094 14.26978416 14.192524 13.75175325 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 13.04131692 13.0657527 14.41514756 14.01367161 14.22633693 met508 15.67099567 0.015633147 0.406744719 0.382880709 -0.907767027 -0.131291015 -0.920334869 0.501424522 14.0713538 15.16078279 8.965784285 8.965784285 11.6909513 14.21838537 0 1 1 1 0 3 11.80033761 1.192453494 0.048467697 1 0 1 2 C8H8N4OS 3.810348064 red -1.418631617 -1.255579027 -0.564637891 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 28363 1 24 13001 43.631001 265.14978 -903 " (9 S / R)-2-Oxo-3,5a,6,9-tetramethyl-6-(hydroxymethyl)-perhydrobenzofurano[6,7-c]pyran-6-one" C15H22O5 525 639 40.20% w9n11 414930 " Phthalic acid, 2-ethylbutyl heptyl ester" C21H32O4 474 545 8.10% mainlib 136686 " Phthalic acid, 2-ethylbutyl heptyl ester" C21H32O4 474 545 8.10% w9n11 583661 met_598 500 500 500 9718 7804 4105 500 500 2303 7725 4718 3308 500 3056 500 8995 7126 3341 8.965784285 8.965784285 8.965784285 13.24644372 12.92999806 12.00316651 8.965784285 8.965784285 11.1692987 12.91531922 12.2039597 11.69174352 8.965784285 11.57742883 8.965784285 13.13490757 12.79887677 11.70606427 met598 15.72294372 0.015320875 0.032177094 -1.313702649 -0.704283713 -0.660696911 0.016561206 0.040066167 12.7265361 8.965784285 9.700289088 12.27034081 9.836332466 12.5466162 1 1 1 1 1 5 10.66387257 1.193425373 0.048467697 1 0 1 2 C15H22O5 6.077095962 red -0.228623402 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 42246 1 20 11999 40.268997 137.058258 -1014 1-(4-Carboxyphenyl)-3-(4-chlorophenyl)triazene C13H10ClN3O2 580 807 75.50% w9n11 394940 " Benzaldehyde, 4-hydroxy-, oxime (CAS)" C7H7NO2 535 761 16.10% 699-06-9 w9n11 45712 " 2-PROPYL-1,1,1,2,3,3,3-D7 2-METHYLBENZOATE" C11H7D7O2 494 707 3.67% w9n11 125834 met_934 500 500 500 4929 4984 3813 3190 2976 500 5895 3084 500 500 2851 500 6243 500 500 8.965784285 8.965784285 8.965784285 12.26707927 12.28308835 11.89671082 11.63934071 11.53915881 8.965784285 12.5252761 11.59058705 8.965784285 8.965784285 11.47725232 8.965784285 12.60802375 8.965784285 8.965784285 met934 11.63636364 0.070590458 -0.129026211 -1.313702649 -0.414484229 -0.670246738 -0.339331391 -0.61260509 12.14895948 8.965784285 10.71476127 11.02721581 9.802940298 10.17986411 1 1 1 1 1 5 10.13811315 1.198345224 0.123419445 1 0 0 1 C13H10ClN3O2 3.403567712 black 1.728042807 1.618126263 1.704333526 1.821643533 1.825159991 1.860699785 1.844646419 1.786966201 1.73839907 1.997705506 1.84785274 1.779672075 1.935322661 1.897531275 1.857784351 2.006718052 1.956069798 1.920244916 25322 1 153 12150 40.776001 55.054493 -804 Palmitoleic acid C16H30O2 750 770 19.00% 373-49-9 replib 5020 Palmitoleic acid C16H30O2 750 770 19.00% 373-49-9 w9n11 336405 Palmitoleic acid C16H30O2 734 744 19.00% 373-49-9 mainlib 20127 met_491 103516 145912 136477 51428 32545 22490 19177 500 500 500 500 14792 500 500 500 46008 23789 54994 16.65949425 17.15473901 17.05829831 15.65026643 14.99014829 14.45699604 14.22708943 8.965784285 8.965784285 8.965784285 8.965784285 13.85252951 8.965784285 8.965784285 8.965784285 15.48959712 14.53800701 15.7469866 met491 15.98268398 0.013847212 0.674634509 0.873967239 -0.408003818 -0.909665007 -0.450587139 0.788553613 15.03247025 16.95751053 10.71955267 10.59469936 8.965784285 15.25819691 0 1 1 1 0 3 12.49914875 1.202679523 0.048467697 1 0 1 2 C16H30O2 1.350169012 red 0.455407822 0.38017233 0.380239685 0.209498941 0.184277421 0.396525633 0.490243552 0.198645176 0.105982733 0.098826795 -0.89416719 -0.91438692 0.135715473 0.233616575 -0.062495284 -0.937350513 -0.944790729 -0.086977004 26884 0.730432 213 12150 40.776001 55.054493 -898 Palmitoleic acid C16H30O2 711 731 19.60% 373-49-9 replib 5020 Palmitoleic acid C16H30O2 711 731 19.60% 373-49-9 w9n11 336405 Palmitoleic acid C16H30O2 695 707 19.60% 373-49-9 mainlib 20127 met_551 103516 145912 136477 51428 32545 22490 19177 500 500 500 500 14792 500 500 500 46008 23789 54994 16.65949425 17.15473901 17.05829831 15.65026643 14.99014829 14.45699604 14.22708943 8.965784285 8.965784285 8.965784285 8.965784285 13.85252951 8.965784285 8.965784285 8.965784285 15.48959712 14.53800701 15.7469866 met551 15.98268398 0.013847212 0.674634509 0.873967239 -0.408003818 -0.909665007 -0.450587139 0.788553613 15.03247025 16.95751053 10.71955267 10.59469936 8.965784285 15.25819691 0 1 1 1 0 3 12.49914875 1.202679523 0.048467697 1 0 1 2 C16H30O2 1.350169012 red -1.418631617 -1.255579027 -1.266897303 1.278436773 1.241551913 1.160549752 2.684165043 2.536650919 2.59675133 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 17180 1 53 12459 41.813 99.111343 -291 " 1-Diazo-4-(4',6'-dimethoxynaphthalen-1'-yl)butan-2-one" C16H16N2O3 686 796 83.00% 79900-79-1 w9n11 420978 4-diphenylphosphinoyl-1-phenylpent-3-en-1-ol C23H23O2P 623 898 13.90% 113108-18-2 w9n11 612558 4-Diphenylphosphinoylhepta-2-ene-5-ol C19H23O2P 518 747 0.94% w9n11 503168 met_300 500 500 500 500 6155 3576 1076 500 500 500 500 500 500 500 500 500 2376 500 8.965784285 8.965784285 8.965784285 8.965784285 12.58754314 11.80413102 10.07146236 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 11.21431912 8.965784285 met300 10.33766234 0.111133755 -0.415827507 -1.313702649 -0.802740382 -0.909665007 -0.920334869 -0.742890051 11.11915282 8.965784285 9.334343644 8.965784285 8.965784285 9.715295897 1 1 1 1 1 5 9.189398479 1.209997895 0.161149479 1 0 0 1 C16H16N2O3 2.370347571 black 1.048892718 0.958728276 1.059012285 1.340232152 1.32804795 1.299273206 1.378268895 1.318715587 1.275134875 1.488215399 1.460376672 1.814112057 1.444068391 1.45140161 1.41868541 1.897988574 1.747265695 1.717187211 20406 1 21 13880 46.580002 69.069984 124 " (1?,2?,4a?)-octahydro-2-acetoxy-4a-(methoxycarbonyl)-naphthalen-1-ol" C14H20O5 851 962 86.30% 99748-17-1 w9n11 375045 Methyl 2-hydroxy-3-oxo-2-(4'-acetyl)phenylbutanoate C13H14O5 780 882 12.30% w9n11 323039 " 4-cyano-2,5-dimethyl-3-oxy-2-(1-hydroxypropanon-1-yl)-2H,3H-pyrrole" C10H12N2O3 678 689 0.88% 127348-17-8 w9n11 202658 met_357 500 500 500 500 25245 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 14.62371006 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met357 10.97835498 0.089047706 -0.488160478 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.85175954 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.210352513 0.137896733 1 0 0 1 C14H20O5 1.48282484 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 0.190567738 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 0.009570409 45139 1 110 12485 41.900002 219.173828 -664 " 6-Chloro-1-oxo-1,2,3,4-tetrahydrocarbazole" C12H10ClNO 652 877 29.00% w9n11 233489 " 4,5-Dihydro-N-methyl-3-phenyl-1H-pyrazole-1-carbothioamide" C11H13N3S 649 875 25.60% 88499-56-3 w9n11 233432 Ethyl 2H-1-benzothiopyran-3-carboxylate C12H12O2S 644 869 20.60% w9n11 235906 met_986 83769 112368 92127 176530 245746 283182 43884 17924 14785 45142 15656 8923 32395 27850 15601 9865 15282 19955 16.35412883 16.77787172 16.49133641 17.42955385 17.90680841 18.11137004 15.42140741 14.12960501 13.85184662 15.46218272 13.93442804 13.12331312 14.98348354 14.76538971 13.92935089 13.26810334 13.89954574 14.28446266 met986 12.88311688 0.044930068 1.450019592 0.75981592 0.636884846 0.681882676 0.556209154 0.390079902 17.81591077 16.54111232 14.46761968 14.17330796 14.55940804 13.81737058 1 1 1 1 1 5 14.71176372 1.210997615 0.08920182 1 0 1 2 C12H10ClNO 5.2308787 red 0.721499715 0.608117267 1.035431126 1.022018671 0.897072486 1.255296232 1.337161817 1.319966195 1.288287835 0.161815405 1.184835327 1.207739292 1.286229697 1.122800473 1.146158073 1.084462769 1.211887392 1.162536156 31091 1 10 862 2.903 82.04129 125 " Furan, 2-methyl-" C5H6O 918 924 49.00% 534-22-5 w9n11 3566 " Furan, 2-methyl-" C5H6O 918 924 49.00% 534-22-5 replib 11699 " Furan, 2-methyl- (CAS)" C5H6O 911 917 49.00% 534-22-5 w9n11 3568 met_736 141190 117384 133767 63354 66958 82587 500 500 500 83638 500 124913 162849 136029 131078 500 500 500 17.10727839 16.84087625 17.02936272 15.95114809 16.03096882 16.33362708 8.965784285 8.965784285 8.965784285 16.35187094 8.965784285 16.9305641 17.31317534 17.05355473 17.00006604 8.965784285 8.965784285 8.965784285 met736 17.22943723 0.008476004 0.973233946 0.88462667 -0.907767027 1.411390925 0.54613624 -0.949746451 16.105248 16.99250579 8.965784285 14.08273978 17.12226537 8.965784285 0 1 1 0 1 3 13.2258159 1.217713003 0.048467697 1 0 1 2 C5H6O 28.26086462 red 0.382427746 0.391256314 0.517692486 0.549691833 0.576857419 0.567816664 0.410857566 0.34405893 0.358271975 0.56251068 0.643790938 0.612500914 0.551392621 0.564609203 0.612167589 0.685970308 0.667330808 0.6236784 16422 1 39 12625 42.369999 99.111847 -973 " 8-(3',5'-Dimethylphenyl)-3-methyllpteridine-2,4(3H,8H)-dione" C15H14N4O2 456 543 42.10% 130806-34-7 w9n11 414691 1-Methyl-2-phenylethynyl-3-ethyl-3-piperideine C16H19N 397 627 7.60% 73657-89-3 w9n11 253224 cis-2-(2-Nonenyl)quinoline C18H23N 397 502 7.60% w9n11 333389 met_273 500 500 500 500 5913 4737 500 500 500 500 500 500 500 1240 500 500 2870 500 8.965784285 8.965784285 8.965784285 8.965784285 12.52967456 12.20975796 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.27612441 8.965784285 8.965784285 11.48683502 8.965784285 met273 9.264069264 0.159262582 -0.383729508 -1.313702649 -0.907767027 -0.784750273 -0.920334869 -0.717819656 11.23507227 8.965784285 8.965784285 8.965784285 9.402564325 9.80613453 1 1 1 1 1 5 9.221210342 1.218394533 0.197886007 1 0 0 1 C15H14N4O2 2.33919871 black 1.310580897 1.381957548 1.430068406 1.303479685 1.148909374 0.955358532 1.090857561 0.887884802 0.784999824 0.936616222 0.783701346 0.888411995 0.927940939 0.998192397 0.876660144 1.086908031 0.982546756 1.204761172 20184 1 11 13712 46.016998 69.069984 -733 N-Methyl-N-(p-methylphenyl)formamide C9H11NO 673 818 74.20% w9n11 64704 " 1,6-Dimethyl-2-cyano-3-ethyl-3-piperidine" C10H16N2 632 632 16.90% 73657-69-9 w9n11 95042 2-(3-Methyl-1-phenylthiobut-2-enyl)cyclohexanone C17H22OS 601 717 4.61% w9n11 393571 met_348 500 500 500 500 29584 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 14.85252951 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met348 10.97835498 0.089047706 -0.466800919 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 10.92803269 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.21885965 0.137896733 1 0 0 1 C9H11NO 1.500966751 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -0.594278197 -0.073079553 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 29794 1 32 13601 45.643997 149.024582 -143 4-[N-(2'-Tolylthiocarbamoyl)thio]butyric acid C12H15NO2S2 882 984 15.10% w9n11 377813 " 2-Benzylidene-3-oxo-4-(octylsulfanyl)-2,3-dihydrothiophene-1-dioxide" C12H22O2S2 848 999 3.87% w9n11 356992 " (1?,3?,4?)-3,4-Bis[dimethyl(4-methylphenyl)silyl]cyclopentan-1-yl acetate" C25H36O2Si2 848 999 3.87% w9n11 707890 met_650 500 1.25E+06 1.09E+06 38151 17940 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 20.25349666 20.0558967 15.21943325 14.13089227 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met650 4.432900433 0.618306107 0.046747418 0.717182404 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.7720366 16.42505922 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 10.45763927 1.221311643 0.643228235 1 0 0 1 C12H15NO2S2 3.26493278 black -0.248727615 1.808041405 1.382389412 0.835031451 0.511093882 0.266061366 0.072319714 -0.006531991 -0.11032985 -0.213206651 0.012708912 -0.91438692 0.007426713 -0.261737251 -0.25125883 0.549151011 0.206059582 0.012540165 37943 1 97 11332 38.031002 99.079048 -740 2-Methylthio-5-methyl-3-nitrofuran C6H7NO3S 550 752 35.50% w9n11 115037 3-Hydroxy-3-(2'-oxobutyl0phthalide C12H12O4 477 872 4.84% w9n11 236033 " 1,3-Dioxolane, 2-phenyl- (CAS)" C9H10O2 477 547 4.84% 936-51-6 w9n11 66260 met_861 224548 52281 36054 12383 10461 9647 500 500 1322 500 500 1027 500 500 3035 500 4769 500 17.77666435 15.67399912 15.13787171 13.59607325 13.35273315 13.23586465 8.965784285 8.965784285 10.36850646 8.965784285 8.965784285 10.00422047 8.965784285 8.965784285 11.5674808 8.965784285 12.21947107 8.965784285 met861 13.02164502 0.042693507 0.218077496 0.667643139 -0.778232791 -0.662277658 -0.820513206 -0.650420009 13.39489035 16.19617839 9.433358344 9.311929679 9.833016457 10.05034655 0 1 1 1 1 4 10.96496588 1.221608028 0.085703262 1 0 1 2 C6H7NO3S 2.605217922 red 1.199114201 1.133576347 1.068057867 -0.148627263 -0.131043063 -0.996562187 0.387693059 -0.899620229 -0.155723536 -0.078922323 -0.167404702 -0.91438692 -0.040345283 -0.297892206 -0.224718886 -0.141285411 -0.321050199 -0.34589353 25607 1 26 12928 43.385998 135.081161 201 " Tricarbonyl(1-4-?-6-phenylcyclohepta-1,3,5-triene)iron" C16H12FeO3 829 999 81.80% 67088-00-0 w9n11 485777 " METHYL ESTER OF 5'-TERT-BUTOXYCARBONYL-2,5-DIHYDRO-3,3'-DIMETHYL-4-(2H-E-1,3-DITHIOLAN-2-YL)-5-OXO-2,2'-DIPYRRYLMETHAN-" C24H34N2O5S2 773 932 15.60% 71189-88-3 w9n11 766022 " METHYL ESTER OF 5'-TERT-BUTOXYCARBONYL-2,5-DIHYDRO-4-(2HYDROXYETHYL)-3,3'-DIMETHYL-5-OXO-2,2'-DIPYRRYLMETHAN-" C22H32N2O6 698 841 2.02% w9n11 703158 met_501 509108 361705 289122 164041 147736 84906 500 500 500 79044 54877 500 500 500 74094 99444 103239 142501 18.95761221 18.46445402 18.14131887 17.32369692 17.1726619 16.37357889 8.965784285 8.965784285 8.965784285 16.27036834 15.74391399 8.965784285 8.965784285 8.965784285 16.1770691 16.60159671 16.65562855 17.12061252 met501 16.55411255 0.01106949 1.210998948 1.302863466 -0.907767027 -0.223966033 0.400939914 1.212253175 16.9566459 18.52112836 8.965784285 13.6600222 11.36954589 16.79261259 0 1 1 1 1 4 13.86181867 1.223262712 0.048467697 1 0 1 2 C16H12FeO3 3.113473637 red -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 0.265924932 -0.929047357 0.227161833 -0.894633495 0.062116353 -0.89416719 0.282882374 -0.065998049 0.17356038 0.064905027 0.31821791 -0.944790729 0.092038836 5187 1 27 2833 9.516 60.02063 -138 " (1RS,2RS,4SR,5SR)-6-Oxabicyclo[3.1.0]hexane-2,4-diol" C5H8O3 873 988 50.70% w9n11 21890 Octanoic acid (CAS) C8H16O2 862 996 34.80% 124-07-2 w9n11 56979 Pentanoic acid C5H10O2 823 928 8.19% w9n11 12359 met_67 64040 43127 57318 37020 50482 22513 500 500 500 32587 500 500 500 500 40573 28721 29728 24422 15.96668569 15.39630374 15.80670065 15.17601727 15.62348145 14.4584707 8.965784285 8.965784285 8.965784285 14.99200892 8.965784285 8.965784285 8.965784285 8.965784285 15.30823236 14.80981836 14.85953479 14.57589373 met67 8.658008658 0.193744481 0.689836733 0.537624175 -0.907767027 -0.306581056 -0.348526277 0.647825808 15.08598981 15.72323003 8.965784285 10.97452583 11.07993364 14.74841563 0 1 1 1 1 4 12.29837788 1.226665008 0.222713698 1 0 0 1 C5H8O3 6.307338167 black -1.418631617 -1.255579027 2.345081405 1.831504967 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 7352 1 88 11194 37.568001 57.070015 -1558 " Ppropiolic acid, 3-(1-hydroxy-2-isopropyl-5-methylcyclohexyl)-" C13H20O3 489 503 18.40% mainlib 2805 " Ppropiolic acid, 3-(1-hydroxy-2-isopropyl-5-methylcyclohexyl)-" C13H20O3 489 503 18.40% w9n11 249802 " Ppropiolic acid, 3-(1-hydroxy-2-isopropyl-5-methylcyclohexyl)-" C13H20O3 489 503 18.40% w9n11 249803 met_100 16733 24891 14891 8424 11650 9162 6989 7338 6125 500 500 500 500 500 500 500 500 500 14.0304085 14.60333657 13.86215302 13.04028972 13.50804233 13.16144685 12.77087033 12.84117119 12.58049413 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met100 16.53679654 0.011145154 0.174067682 0.108633083 0.147886184 -0.909665007 -0.920334869 -0.949746451 13.23659297 14.16529937 12.73084522 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 10.75869949 1.230315335 0.048467697 1 0 1 2 C13H20O3 1.519112369 red -0.016531342 0.252673699 0.089756892 0.104171622 0.250937965 0.167093459 0.155270295 0.181621717 0.106766541 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 34570 1 9 4668 15.673 79.054039 -259 " 3-Thiabicyclo[3.2.0]hept-6-ene 3,3-dioxide" C6H8O2S 815 845 61.60% w9n11 56126 " cis,trans,cis-1,2,3,4-Tetraethenylcyclobutane" C12H16 774 808 14.10% 82865-42-7 w9n11 87673 " 2-Oxablcyclo[3.3.1]non-6-ene-3,4-dione" C8H8O3 747 758 4.13% 99457-40-6 w9n11 69935 met_820 500 4235 500 11710 13856 13788 500 500 6000 8803 8528 7733 500 500 500 7487 8980 13217 8.965784285 12.04814625 8.965784285 13.51545346 13.75822321 13.75112558 8.965784285 8.965784285 12.55074679 13.10377955 13.05799172 12.9168125 8.965784285 8.965784285 8.965784285 12.87017204 13.13249973 13.69010713 met820 15.51515152 0.016607011 0.296075201 -1.038820891 -0.57671403 -0.909665007 0.231353569 0.228180759 13.67493408 9.993238275 10.16077178 13.02619459 8.965784285 13.2309263 1 1 1 1 1 5 11.07538305 1.234714323 0.049713917 1 0 1 2 C6H8O2S 5.04396344 red -0.567005801 -0.445136156 -0.509677391 0.953860398 0.941935306 1.227124982 -0.336520979 -0.504922122 -0.629772633 0.196180378 -0.544349234 -0.91438692 0.097111364 0.00189141 -0.017984542 -0.105676429 0.068130455 0.042886559 12067 0.999329 211 1559 5.242 94.025665 -830 [15N]-ANILINE C6H7N 619 625 32.60% w9n11 7405 " 1H-Pyrrole, 2,4-dimethyl-" C6H9N 570 604 6.69% 625-82-1 replib 14345 " 1H-Pyrrole, 2,4-dimethyl-" C6H9N 570 604 6.69% 625-82-1 w9n11 7866 met_200 500 500 500 4.98E+06 6.54E+06 6.18E+06 6.54E+06 6.49E+06 6.54E+06 6.53E+06 6.31E+06 500 6.47E+06 6.54E+06 500 6.44E+06 6.24E+06 6.59E+06 8.965784285 8.965784285 8.965784285 22.24771431 22.64085921 22.55917541 22.64085921 22.62978705 22.64085921 22.63865156 22.58920857 8.965784285 22.62533428 22.64085921 8.965784285 22.61862926 22.5731146 22.65184703 met200 13.28138528 0.03877889 2.750689736 -1.313702649 2.924793346 1.680331997 1.639596739 2.820790025 22.48258297 8.965784285 22.63716849 18.06454814 18.07732592 22.6145303 1 0 1 1 0 3 18.07187143 1.244065014 0.079765307 1 0 1 2 C6H7N 17.93698302 red 0.184164803 -1.255579027 0.236762935 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 0.293962917 0.305654315 -0.89416719 -0.289177446 -0.231106624 -0.902007961 -0.602814767 0.286577863 -0.944790729 -0.967098111 12271 1 138 1559 5.242 94.025665 -1589 " 1H-Pyrrole, 2,4-dimethyl-" C6H9N 575 604 12.80% 625-82-1 replib 14345 " 1H-Pyrrole, 2,4-dimethyl-" C6H9N 575 604 12.80% 625-82-1 w9n11 7866 " methane, bis(methylsulfonyl)-" C3H8O4S2 572 610 11.30% mainlib 67020 met_205 500 500 500 4.98E+06 6.54E+06 6.18E+06 6.54E+06 6.49E+06 6.54E+06 6.53E+06 6.31E+06 500 6.47E+06 6.54E+06 500 6.44E+06 6.24E+06 6.59E+06 8.965784285 8.965784285 8.965784285 22.24771431 22.64085921 22.55917541 22.64085921 22.62978705 22.64085921 22.63865156 22.58920857 8.965784285 22.62533428 22.64085921 8.965784285 22.61862926 22.5731146 22.65184703 met205 13.28138528 0.03877889 2.750689736 -1.313702649 2.924793346 1.680331997 1.639596739 2.820790025 22.48258297 8.965784285 22.63716849 18.06454814 18.07732592 22.6145303 1 0 1 1 0 3 18.07187143 1.244065014 0.079765307 1 0 1 2 C6H9N 17.93698302 red 1.012389602 0.828177571 0.882560684 0.996474577 0.968734426 1.024357684 1.007577305 0.981783513 0.922293543 1.178196069 1.036688481 0.947707373 1.124168903 1.063805902 1.016687529 1.195604673 1.121742969 1.08567299 32228 1 464 1559 5.242 94.025665 -302 N-Cyclohexyl-N-prop-2-ynylamine C9H15N 740 842 74.60% 18292-76-7 w9n11 46110 6-endo-Hydroxy-2-endo-(hydroxymethyl)-3-exo-methylbicyclo[2.2.1]heptane C9H16O2 660 764 8.20% 87760-80-3 w9n11 79748 " SYN-7-HYDROXYMETHYL-ANTI-7-METHYLBICYCLO(2,2,1)HEPTAN-EXO-2-OL" C9H16O2 659 764 7.88% 73185-24-7 w9n11 79753 met_772 500 500 500 4.98E+06 6.54E+06 6.18E+06 6.54E+06 6.49E+06 6.54E+06 6.53E+06 6.31E+06 500 6.47E+06 6.54E+06 500 6.44E+06 6.24E+06 6.59E+06 8.965784285 8.965784285 8.965784285 22.24771431 22.64085921 22.55917541 22.64085921 22.62978705 22.64085921 22.63865156 22.58920857 8.965784285 22.62533428 22.64085921 8.965784285 22.61862926 22.5731146 22.65184703 met772 13.28138528 0.03877889 2.750689736 -1.313702649 2.924793346 1.680331997 1.639596739 2.820790025 22.48258297 8.965784285 22.63716849 18.06454814 18.07732592 22.6145303 1 0 1 1 0 3 18.07187143 1.244065014 0.079765307 1 0 1 2 C9H15N 17.93698302 red 0.955713392 0.874968137 0.844106208 0.496425048 0.43081897 0.204625759 0.388927799 0.239368241 0.165241856 0.390725646 0.232125409 0.378007873 0.222909074 0.294972074 0.234781149 0.402170492 0.230635262 0.332107661 32352 1 4 1000 3.366 63.96117 -233 " 2-CHLORO-1,3-PROPYLENE OXIDE" C3H5ClO 727 727 72.90% w9n11 7076 N-Trimethylsilyl-2-chlorotetrafluoroethanesulfinamide C5H10ClF4NOSSi 701 701 21.80% w9n11 383411 " 4-Hydroxy-4,8-dimethyl-1,2-dihiaspiro[4.5]dec-7-en-3-one" C10H16O2S2 658 658 4.81% w9n11 270330 met_781 500 500 500 2500 2655 2936 1681 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 11.28771238 11.37449615 11.51963625 10.71510401 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met781 16.70995671 0.010410436 -0.33967543 -1.313702649 -0.741601862 -0.909665007 -0.920334869 -0.949746451 11.39394826 8.965784285 9.54889086 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 9.0824056 1.254507755 0.048467697 1 0 1 2 C3H5ClO 19.00213012 red -1.418631617 -1.255579027 -0.935349159 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 11515 1 24 1543 5.188 78.979858 -1187 " Disulfide, dimethyl (CAS)" C2H6S2 608 608 31.50% 624-92-0 w9n11 7452 " endo,endo-2,5-Dibromo-9-oxabicyclo[4.2.1]nonane" C8H12Br2O 603 603 25.40% w9n11 413342 ETHYL-D5 ETHYL ETHER C4H5D5O 586 823 13.80% 28623-48-5 w9n11 2724 met_189 500 500 500 7.19E+06 7.47E+06 7.73E+06 7.21E+06 7.02E+06 7.07E+06 7.24E+06 7.54E+06 7.47E+06 6.94E+06 500 500 7.00E+06 7.02E+06 7.13E+06 8.965784285 8.965784285 8.965784285 22.77756034 22.83267681 22.88203698 22.78156783 22.7430396 22.75327878 22.78755827 22.84613309 22.83267681 22.72650423 8.965784285 8.965784285 22.73892349 22.7430396 22.76547065 met189 16.17316017 0.012854115 2.847661746 -1.313702649 2.959072989 0.386214403 3.01051819 2.857976176 22.83075805 8.965784285 22.7592954 22.82212272 13.55269093 22.74914458 1 1 1 1 1 5 18.16980759 1.256521729 0.048467697 1 0 1 2 C2H6S2 15.22356554 red -0.736018816 -0.694030381 -0.520402568 0.248061323 -1.021077498 0.612143757 -0.929047357 -0.444213606 -0.894633495 -0.021291171 -0.367222567 -0.134864747 -0.090324616 -0.373041094 -0.236426798 -0.100087134 -0.358501121 -0.330755956 11617 1 34 1543 5.188 78.979858 -1187 " syn-3,3-dimethyl-6-hydroxybicyclo[2.2.2]oct-5-en-2-one" C10H14O2 610 611 23.60% 125075-29-8 w9n11 99428 " cis-(1R,4S)-4-Acetoxy-2-cyclohexenyl methyl carbonate" C10H14O5 607 753 20.80% w9n11 219419 4-Methyl-1-(2-propenyl)-3-cyclohexene C10H16 600 658 15.90% 94607-88-2 w9n11 44915 met_190 500 500 500 7.19E+06 7.47E+06 7.73E+06 7.21E+06 7.02E+06 7.07E+06 7.24E+06 7.54E+06 7.47E+06 6.94E+06 500 500 7.00E+06 7.02E+06 7.13E+06 8.965784285 8.965784285 8.965784285 22.77756034 22.83267681 22.88203698 22.78156783 22.7430396 22.75327878 22.78755827 22.84613309 22.83267681 22.72650423 8.965784285 8.965784285 22.73892349 22.7430396 22.76547065 met190 16.17316017 0.012854115 2.847661746 -1.313702649 2.959072989 0.386214403 3.01051819 2.857976176 22.83075805 8.965784285 22.7592954 22.82212272 13.55269093 22.74914458 1 1 1 1 1 5 18.16980759 1.256521729 0.048467697 1 0 1 2 C10H14O2 15.22356554 red -1.418631617 -1.255579027 -1.266897303 2.817700714 2.862211721 2.863072802 3.007972144 2.944265998 2.924980826 2.982057223 2.964939574 3.084557772 2.975415795 -0.902007961 -0.914764625 2.887352616 2.85756988 2.829006033 24722 1 62 12150 40.776001 69.069954 -1844 " 6H-Indolo[2,3-b]quinoline" C15H10N2 420 699 12.70% w9n11 232043 4-Chlorooctylacetate C19H17ClO2 411 775 9.22% w9n11 497482 D2-METHYLENECYCLOHEXANE C7H10D2 407 687 7.79% 1560-57-2 w9n11 8459 met_483 82824 104190 100230 40160 26959 17826 500 500 500 500 500 500 500 500 500 37308 19921 42812 16.33776126 16.66885729 16.61295486 15.29347165 14.71847936 14.12169539 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 15.1871974 14.28200245 15.38572761 met483 15.4978355 0.016718739 0.585133644 0.759816137 -0.907767027 -0.909665007 -0.920334869 0.703884981 14.71121547 16.5398578 8.965784285 8.965784285 8.965784285 14.95164249 0 1 1 1 0 3 11.67777063 1.259762324 0.049713917 1 0 1 2 C15H10N2 1.693887392 red -0.815604426 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.771939392 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30149 0.775965 191 15085 50.622997 57.070339 -457 " Tetracosane, 1-iodo-" C24H49I 801 848 16.40% mainlib 25483 " Hexacosane, 1-iodo-" C26H53I 799 833 15.10% mainlib 25484 " Octacosane, 1-iodo-" C28H57I 773 802 4.52% mainlib 25485 met_668 500 500 4.20E+06 618614 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 22.0019579 19.23867996 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met668 4.432900433 0.618306107 -0.062044906 -0.109709746 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.39008284 13.31117549 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.834862525 1.25981251 0.643228235 1 0 0 1 C24H49I 1.127359943 black -1.418631617 -1.255579027 -0.785310447 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30676 1 153 15085 50.622997 57.070339 -338 Tetratetracontane C44H90 866 867 13.00% 7098-22-8 replib 6126 Tetratetracontane C44H90 866 867 13.00% 7098-22-8 w9n11 802777 Hexatriacontane C36H74 859 859 9.99% 630-06-8 replib 6101 met_708 500 500 4.20E+06 618614 500 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 22.0019579 19.23867996 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met708 4.432900433 0.618306107 -0.062044906 -0.109709746 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.39008284 13.31117549 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 9.834862525 1.25981251 0.643228235 1 0 0 1 C44H90 1.127359943 black -1.418631617 0.120904587 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.563043359 -0.383282225 -0.937350513 -0.944790729 -0.967098111 46441 1 107 12413 41.658001 193.122131 -1323 " (16R)-17-HYDROXY-16,17-DIHYDROULEINE" C18H24N2O 497 656 41.80% w9n11 422197 " 3-Hydroxy-5,6-dimethoxy-2-thiophthalide" C10H10O4S 487 685 29.50% w9n11 253854 " (3S)-3,6-Dihydro-6-isopropyl-5,8-dimethoxy-1-vinyl-4,7-diaza-spiro[2.5]octane" C13H20N2O2 456 731 8.03% 138457-99-5 w9n11 283010 met_1009 111920 500 71562 29501 32371 43224 500 500 20378 33045 26998 500 500 21189 500 500 35577 500 16.77210834 8.965784285 16.12690609 14.84847624 14.98241431 15.39954497 8.965784285 8.965784285 14.31472484 15.01214438 14.72056492 8.965784285 8.965784285 14.37102788 8.965784285 8.965784285 15.11865724 8.965784285 met1009 3.982683983 0.67901987 0.686570868 0.0680557 -0.413819656 -0.39438309 0.186711754 -0.383706234 15.07681184 13.9549329 10.74876447 12.89949786 10.76753215 11.01674194 1 1 1 1 1 5 11.87749386 1.269359682 0.697684871 1 0 0 1 C18H24N2O 4.635895299 black 0.742486095 -1.255579027 0.717260031 0.608067109 0.663821586 0.78782391 -0.929047357 -0.899620229 0.587208617 0.768707039 0.705815143 -0.91438692 -0.912222436 0.64383779 -0.914764625 -0.937350513 0.753329922 -0.967098111 24724 1 48 12413 41.658001 193.122131 -1682 3-Amino-2-thioformylbenzo[b]thiophene C9H7NS2 412 680 40.50% w9n11 162068 5-Fluorobrassilexin C9H5FN2S 387 573 12.30% w9n11 158772 " Isothiazolo[5,4-c]-2,1,3-benzothiadiazole" C7H3N3S2 384 583 10.90% 74801-75-5 w9n11 161826 met_484 111920 500 71562 29501 32371 43224 500 500 20378 33045 26998 500 500 21189 500 500 35577 500 16.77210834 8.965784285 16.12690609 14.84847624 14.98241431 15.39954497 8.965784285 8.965784285 14.31472484 15.01214438 14.72056492 8.965784285 8.965784285 14.37102788 8.965784285 8.965784285 15.11865724 8.965784285 met484 3.982683983 0.67901987 0.686570868 0.0680557 -0.413819656 -0.39438309 0.186711754 -0.383706234 15.07681184 13.9549329 10.74876447 12.89949786 10.76753215 11.01674194 1 1 1 1 1 5 11.87749386 1.269359682 0.697684871 1 0 0 1 C9H7NS2 4.635895299 black -0.62108289 -1.255579027 -0.95172518 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 8360 1 15 2598 8.728 87.044464 -752 THIOPHENE-D3 C4HD3S 727 793 37.60% w9n11 4042 " 4,5-DIDEUTERO ISOTHIAZOLE" C3HD2NS 712 814 22.80% 33718-58-0 w9n11 4552 Methyl 4-O-methyl-d-arabinopyranoside C7H14O5 684 684 6.58% w9n11 124729 met_127 500 500 500 500 500 83237 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 16.34493735 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met127 10.97835498 0.089047706 -0.334113582 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 11.42550197 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.274344955 0.137896733 1 0 0 1 C4HD3S 9.973013749 black 1.55578297 1.506623406 1.549582317 1.619186679 1.610946236 1.57909455 1.609951419 1.557280108 1.463461096 1.691867509 1.555554719 1.484345924 1.583112465 1.593755344 1.600278496 1.659862616 1.644902456 1.628082482 37496 1 14 1812 6.091 97.010635 -819 " Thiophene, 2-methyl- (CAS)" C5H6S 713 962 25.80% 554-14-3 w9n11 8947 " Thiophene, 3-methyl- (CAS)" C5H6S 713 962 25.80% 616-44-4 w9n11 8955 " Thiophene, 2-methyl- (CAS)" C5H6S 713 955 25.80% 554-14-3 w9n11 8948 met_855 6118 500 500 66177 60936 92247 7249 7691 6535 16221 12281 13587 8791 7112 7059 8610 10837 11181 12.57884439 8.965784285 8.965784285 16.01404227 15.89500718 16.49321437 12.82356627 12.90895548 12.67397152 13.98557514 13.58414042 13.72993932 13.10181157 12.79603961 12.78524811 13.07179752 13.40367781 13.4487616 met855 18.97835498 0.004200345 0.981138401 -0.980287154 0.167827842 0.208153806 0.441948735 0.249661124 16.13408794 10.17013765 12.80216442 13.76655163 12.89436643 13.30807898 1 1 1 1 1 5 12.58825982 1.281677386 0.048467697 1 0 1 2 C5H6S 15.92688146 red 1.748680528 1.779437653 1.493309908 2.094531953 2.176971968 2.167801483 2.306834167 2.323064947 2.441702885 2.078855422 2.18175139 2.402521368 2.328721592 2.398630548 2.377457903 1.837143203 1.818446482 1.949048947 21234 1 51 12431 41.718998 193.827713 120 " 3-[(2,6-Dichlorophenyl)imonomethyl]-3-hydroxycyclohex-2-en-1-one" C13H11Cl2NO2 886 929 80.30% w9n11 417461 " 4-Bromo-5-ethylthieno[3,2-d]isothiazole" C7H6BrNS2 836 836 16.30% w9n11 313863 " 9,16,25,32-Tetramethyl-10,26-dioxo-2,18-dithia[3.1.3.1]metacyclophane" C34H32O2S2 761 798 2.12% 90133-68-9 w9n11 784208 met_390 500 500 500 1554 1557 10669 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 10.60177079 10.60455323 13.38113734 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met390 15.65367965 0.015738588 -0.303171171 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 11.52915379 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.285905775 0.048467697 1 0 1 2 C13H11Cl2NO2 4.646029921 red 0.547012935 0.544132342 0.53724064 0.486756995 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 0.354794589 0.37309972 -0.912222436 0.431596948 0.267276264 0.471399232 0.450599386 0.528901544 32489 1 8 593 2.001 63.961555 106 Sulfur dioxide(DOT) (CAS) O2S 991 991 23.80% 9/5/7446 w9n11 1188 Sulfur dioxide(DOT) (CAS) O2S 990 990 23.80% 9/5/7446 w9n11 1184 SULFUR DIOXIDE O2S 990 990 23.80% 9/5/7446 w9n11 1185 met_786 500 500 1.32E+06 3.24E+06 2.62E+06 3.36E+06 1.19E+06 1.06E+06 1.00E+06 3231 1.10E+06 500 1.00E+06 1.01E+06 1.04E+06 500 1.17E+06 1.20E+06 8.965784285 8.965784285 20.3321065 21.62756238 21.32113538 21.6800298 20.18253014 20.01563283 19.93156857 11.65776504 20.06907209 8.965784285 19.93156857 19.94592386 19.9881521 8.965784285 20.1580771 20.19460298 met786 16.96969697 0.00939526 2.488614707 -0.263933623 2.197972951 2.217828703 0.364101584 1.109531913 21.54290919 12.75455836 20.04324385 13.56420714 19.95521484 16.43948812 1 1 1 1 1 5 16.55134246 1.301580777 0.048467697 1 0 1 2 O2S 31.9647951 red 0.955621317 1.014912204 1.0651839 1.395252926 1.378651203 1.391022638 1.620199177 1.479803388 1.485234351 1.14906593 1.443324488 1.520643947 1.437327842 1.507663754 1.617091481 1.441927047 1.462940794 1.423971336 22113 1 43 12170 40.843002 159.859985 -1374 " N-(2' ,5'-Dichlorophenyl)ethenesulfinamide" C8H7Cl2NOS 441 715 19.50% w9n11 279294 ( 9-Methylfluoren-9-yl)-silanetriol C14H14O3Si 437 780 16.50% w9n11 346548 (2-furyl)dimethylchlorosilane C6H9ClOSi 436 606 15.80% w9n11 85778 met_424 500 500 500 5513 500 12760 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 12.42862189 8.965784285 13.63934071 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met424 10.97835498 0.089047706 -0.262575361 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 11.67791563 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.302497947 0.137896733 1 0 0 1 C8H7Cl2NOS 3.914011634 black -0.070939123 -0.137022767 -0.061411279 0.146659848 0.033186386 0.145423278 -0.929047357 -0.899620229 -0.894633495 0.35784089 0.185474147 -0.081230718 0.33997551 -0.902007961 -0.914764625 0.311640028 0.251617582 0.126896154 20174 1 21 12473 41.860001 149.078079 -585 " 1-Chloro-4,4-bis(4-methylphenyl)but-3-ene" C18H19Cl 648 686 74.70% w9n11 382793 Ethyl 2-Cyano-2-(p-fluorophenyl)propanoate C12H12FNO2 584 814 12.30% w9n11 239601 " 1-Methyl-5-oxo-4,5,6,7-tetrahydroindole-4-carboxylic acid ethyl ester" C12H15NO3 575 818 8.91% w9n11 239917 met_347 500 500 500 14651 500 5305 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 13.83871152 8.965784285 12.37313704 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met347 10.97835498 0.089047706 -0.248649402 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 11.72587761 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.307847394 0.137896733 1 0 0 1 C18H19Cl 3.56134915 black -1.418631617 -1.255579027 -1.266897303 0.260027165 0.34647856 1.060843343 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 22393 1 43 12983 43.570999 66.951828 -1823 " N-Allyloxycarbonyl-8a-(phenylthio)perhydroisoquinolin-1,6-dione" C19H21NO4S 322 845 29.00% w9n11 605569 3-Ferrocenyl-1-(4-nitrophenyl)prop-2-yn-1-one C19H13FeNO3 308 809 18.10% w9n11 605510 " Benzene, 2-methoxy-4-methyl-1-(1-methylethyl)-" C11H16O 284 535 6.07% 1076-56-8 replib 23522 met_430 500 500 500 3065 3247 4626 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 11.58167136 11.66489167 12.17554955 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met430 15.65367965 0.015738588 -0.224623061 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 11.80737086 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.316936755 0.048467697 1 0 1 2 C19H21NO4S 1.536614481 red -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 41500 1 48 3674 12.338 128.029205 312 2-Methyl-3-(methylthio)furan C6H8OS 940 970 75.90% w9n11 33221 2-Methyl-3-(methylthio) furan C6H8OS 831 840 4.92% w9n11 33226 2-Methyl-3-(methylthio) furan C6H8OS 831 840 4.92% mainlib 112467 met_920 4895 4430 5369 424675 298161 380744 155517 143296 121094 5335 6593 6113 37582 19317 20181 11419 11522 11869 12.25709314 12.11309098 12.39043769 18.69599966 18.18573204 18.53846178 17.24671277 17.12863881 16.88576786 12.38127256 12.68671937 12.57766485 15.19775422 14.23758344 14.30071004 13.47914869 13.49210354 13.53491077 met920 19.63636364 0.003213597 1.633182513 -0.413011497 1.369347381 0.687056679 0.095788177 0.303401606 18.47339782 12.25354061 17.08703981 12.54855226 14.57868257 13.50205433 1 1 1 1 1 5 13.99397392 1.320096631 0.048467697 1 0 1 2 C6H8OS 10.37681999 red -0.814899087 -0.808567742 -0.7577637 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 31019 1 11 649 2.188 55.054413 101 " 2-Butene, 2-methyl- (CAS)" C5H10 956 990 17.60% 513-35-9 w9n11 1774 1-Pentene (CAS) C5H10 941 965 10.70% 109-67-1 w9n11 1718 " Cyclopropane, 1,1-dimethyl-" C5H10 938 938 9.45% 1630-94-0 w9n11 1782 met_730 79851 49733 52078 326462 299354 282982 203029 151987 150375 500 10883 500 89597 91809 67267 500 500 500 16.28502285 15.60191584 15.66838642 18.31655555 18.19149302 18.11035076 17.63132629 17.2135884 17.19820521 8.965784285 13.40978868 8.965784285 16.45116281 16.48634797 16.0376113 8.965784285 8.965784285 8.965784285 met730 19.11688312 0.003970723 1.558894672 0.572562396 1.442633596 1.184624477 -0.50848433 -0.949746451 18.20613311 15.85177504 17.34770663 10.44711908 16.32504069 8.965784285 1 1 1 1 1 5 13.78748515 1.320482519 0.048467697 1 0 1 2 C5H10 25.16198035 red 2.222296602 2.143645265 2.243806217 2.836276626 2.846214585 2.82961949 2.978425087 2.899428519 2.87825887 1.603394403 2.761459597 2.863402246 2.786891484 2.849135576 2.781802573 2.578735514 2.651139475 2.66781248 27599 1 42 12798 42.950001 127.88784 -1051 " 2-Methoxymethyl-5-(pyrimidin-5-yl)pyrrolo[1,2-c]pyrimidin-1(2H)-one" C13H12N4O2 531 779 55.40% w9n11 340364 " 9,10-Dihydrocyclobuta[a]triphenylene-11,12-dione" C20H12O2 482 574 11.40% w9n11 422671 3-Bromo-2-(2-cyano-2-methoxycarbonylvinyl)pyrrole C9H7BrN2O2 481 635 10.90% w9n11 333645 met_570 500 500 500 500 4619 21805 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 12.17336483 14.41237137 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met570 10.97835498 0.089047706 -0.213360252 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 11.85050683 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.321747931 0.137896733 1 0 0 1 C13H12N4O2 2.977598068 black 0.569662698 0.604170426 0.71383244 0.603268756 0.656021212 -0.996562187 0.701174103 0.616653667 0.591209221 0.622059884 0.575459401 0.588727898 0.703451637 0.64247248 0.645263623 0.664976988 0.651563269 0.604918148 21912 1 17 11993 40.249001 159.859848 -401 " trans-1,5-Dimethyl-1,5-diphosphacyclooctane-1-oxide-5-sulfide" C8H18OP2S 594 800 81.30% w9n11 247815 Methyl 10-oxobicyclo[6.3.0]undecane-9-carboxylate isomer C13H20O3 492 661 5.84% w9n11 250066 Methyl 10-oxobicyclo[6.3.0]undecane-9-carboxylate C13H20O3 492 661 5.84% w9n11 250067 met_412 500 500 500 500 8391 14433 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 13.03462704 13.81708358 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met412 10.97835498 0.089047706 -0.187998018 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 11.93916497 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.331636429 0.137896733 1 0 0 1 C8H18OP2S 3.971771821 black -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 27925 0.999988 49 12853 43.135002 191.832733 -158 1-Phenyl-5-[phenyl(cyano)methyl]tetrazole C15H11N5 738 972 77.10% w9n11 355123 " 5-(Acetylhydrazino)pyrido[3',2' : 5,6]pyrimido[1,2-a]benzimidazole" C15H12N6O 691 910 16.10% w9n11 442324 3-Ethenyl-5-(trimethylsilyl)-3-[(trimethylsilyl)ethynyl]pent-2-en-4-ynal C15H24OSi2 630 830 2.80% w9n11 398304 met_583 500 500 500 2384 2431 10490 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 11.21916852 11.24733418 13.35672706 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met583 15.65367965 0.015738588 -0.188075346 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 11.94107659 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.331849642 0.048467697 1 0 1 2 C15H11N5 4.447263802 red 0.476278531 -1.255579027 0.581761109 0.518289217 0.429416804 0.38620337 0.487578525 0.371702579 0.338561223 0.465814174 -0.89416719 0.403821616 0.460268212 0.523639115 0.218174209 0.627400606 0.55225717 0.578902776 30216 0.980827 38 13805 46.328999 149.018951 -973 " 5,12b-Epoxy-3,6a-methano-1H-azuleno[5,4-d][1,3]dioxocin-10(9H)-one, 2,3,9a,12a-tetrahydro-9a-hydroxy-8-(hydroxymethyl)-1,11-" C28H32O6 469 560 25.70% 75659-59-5 w9n11 746274 Cryptomeridol C15H28O2 416 982 5.08% w9n11 296529 N-Benzoyl-N'-(2-phenylethyl)hydrazine C15H16N2O 413 975 4.49% w9n11 296325 met_671 500 430253 61281 13009 11248 11610 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 18.71482573 15.90315222 13.66722245 13.45738088 13.50308035 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met671 9.108225108 0.16758243 0.25915903 0.196426837 -0.907767027 -0.909665007 -0.920334869 -0.949746451 13.54256123 14.52792074 8.965784285 8.965784285 8.965784285 8.965784285 0 1 1 1 1 4 10.07821158 1.34374647 0.197886007 1 0 0 1 C28H32O6 3.216537249 black 0.519511344 0.464821602 0.628539578 0.699344446 0.843346241 0.526819511 -0.929047357 -0.899620229 -0.894633495 0.762975278 -0.89416719 -0.91438692 -0.912222436 -0.902007961 0.894487228 0.685496326 0.681815168 0.576165929 1965 1 20 8615 28.915998 61.011414 -948 " [1-(4'-methylcyclohex-4'-enyl)ethyl] 3,5-dinitrobenzoate" C16H18N2O6 649 781 30.60% 112239-59-5 w9n11 551084 2-Dimethylaminopyridine C7H10N2 644 651 24.60% 5683-33-0 w9n11 27035 " Methylthio(methylthio-methyl)sulfone," C3H8O2S3 614 732 6.85% 58000-45-6 mainlib 65863 met_40 500 500 500 36292 28944 30913 500 2135 500 5450 4675 5602 3800 3419 3189 5391 9172 9195 8.965784285 8.965784285 8.965784285 15.14736394 14.82097669 14.91592605 8.965784285 11.06002035 8.965784285 12.41204051 12.19075065 12.45172627 11.8917837 11.73935871 11.63888838 12.39633719 13.16302064 13.16663386 met40 19.04761905 0.004083963 0.654555182 -1.313702649 -0.713001451 -0.1155346 0.040637387 0.139128269 14.96142223 8.965784285 9.663862975 12.35150581 11.75667693 12.9086639 1 1 1 1 1 5 11.12929878 1.344327484 0.048467697 1 0 1 2 C16H18N2O6 2.109953597 red 0.876155675 0.838327751 0.841392466 -1.031289174 -1.021077498 0.100433104 0.415631489 0.380332225 0.328085192 0.474656798 0.286743145 0.145582474 0.208935084 0.190495904 0.240088243 0.395695988 0.267361429 0.332287959 1587 1 52 12636 42.406998 149.001007 -714 " 11,14-dihydroxy-2-mutiline" C20H34O2 559 862 77.70% 104275-25-4 w9n11 482541 " methyl (1?,2?,4?,5?,7?,8?,9?)-3,6-dithiatetracyclo[6.1.0.0(2,4).0(5,7)]nonane-9-carbonitrile" C8H7NS2 493 797 12.30% 112297-67-3 w9n11 133096 " (Z)-2-(But-2-enyl)-1,7,7-trimethyl-2-azabicyclo[2.2.1]heptane" C13H23N 471 726 4.85% w9n11 163275 met_32 500 500 500 500 10097 17243 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 13.30163909 14.07372318 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met32 10.97835498 0.089047706 -0.139347205 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.11371552 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.351104949 0.137896733 1 0 0 1 C20H34O2 3.513594785 black -1.418631617 -1.255579027 -0.316975506 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 5028 1 16 2658 8.929 74.036369 -278 2-Isopropyl-2-methyl-acetic acid C6H12O2 831 954 51.70% 14287-61-7 w9n11 22088 Propanoic acid C3H6O2 793 809 12.40% 79-09-4 w9n11 2449 Propanoic acid C3H6O2 793 809 12.40% 79-09-4 replib 10322 met_64 500 500 500 500 500 392088 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 18.58081796 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met64 11.39393939 0.076938052 -0.127408438 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.17079551 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.357471374 0.130927549 1 0 0 1 C6H12O2 8.291675328 black 0.03157839 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 0.077398401 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 21250 1 31 12310 41.313 168.062332 -1449 [5-Chloro-2-(methylamino)benzamido]acetic acid hydrazide C10H13ClN4O2 555 878 22.60% 68013-41-2 w9n11 339586 " 6,6-Dimethyl-3-(penta-1',4'-diyn-3'-ylidene)cyclohexa-1,4-diene" C13H12 554 730 21.70% w9n11 105837 (Trimethylsilyl)(methylthio)butadiyne C8H12SSi 534 680 9.90% w9n11 103069 met_391 500 2496 500 13821 9071 2770 500 500 1021 500 500 500 1425 500 1215 500 500 500 8.965784285 11.28540222 8.965784285 13.75457438 13.14704589 11.43567026 8.965784285 8.965784285 9.995767151 8.965784285 8.965784285 8.965784285 10.4767462 8.965784285 10.2467406 8.965784285 8.965784285 8.965784285 met391 13.64502165 0.033862846 0.047174315 -1.106841592 -0.812653364 -0.645571954 -0.920334869 -0.949746451 12.77909684 9.738990263 9.309111907 8.965784285 9.896423696 8.965784285 1 1 1 1 1 5 9.375218887 1.363071838 0.073414651 1 0 1 2 C10H13ClN4O2 4.068025367 red -0.280803286 -1.255579027 -1.266897303 -0.847894259 0.026170329 0.059854414 0.215108251 -0.899620229 0.500701374 -0.952450498 -0.89416719 0.199612655 0.296675293 0.280760707 0.253353174 -0.937350513 -0.944790729 -0.967098111 20220 1 53 12498 41.943996 97.925522 -1132 " 2-(8-Hydroxytridecyl)-4,4-dimethyl-4,5-dihydro-1,3-oxazole" C18H35NO2 451 847 57.20% w9n11 457457 " (+-)4-(acetamidomethyl)-6,7-dimethoxy-6-(2,2,2-trifluotoethoxy)-2,3,4,6-tetrahydroquinoline" C16H21F3N2O4 409 671 12.80% w9n11 610676 " 3,6-Dibromo-1,2-dihydrocyclobutabenzene" C8H6Br2 406 457 11.30% w9n11 350538 met_351 500 500 500 3467 3982 8481 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 11.75947212 11.95927751 13.05001867 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met351 15.65367965 0.015738588 -0.099783031 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.2562561 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.367003232 0.048467697 1 0 1 2 C18H35NO2 2.334673168 red -0.423443788 -0.3706422 -0.443956376 0.068251109 0.086673789 0.235234392 0.525917829 0.507606644 0.539144261 0.003390754 -0.092335092 -0.329590646 0.902434052 0.916017384 0.930998094 -0.937350513 -0.944790729 -0.967098111 2349 1 9 4019 13.495 80.055954 -117 " Ethyl 2,2-Dicyanopropionate" C7H8N2O2 929 992 11.30% w9n11 69576 " all-cis-tricyclo[6.4.0.0(2,7)]dodeca-3,11-diene" C12H16 929 992 11.30% 704-53-0 w9n11 87850 " trans-cis-trans-tricyclo[6.4.0.0(2,7)]dodeca-3,11-diene" C12H16 927 990 10.40% 670-79-1 w9n11 87851 met_46 4003 1741 2563 1282 1378 346657 743 500 748 500 500 500 500 500 500 500 500 500 11.9668659 10.76570049 11.32361776 10.32418055 10.42836017 18.40314937 9.537218401 8.965784285 9.54689446 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met46 16.48484848 0.011375146 0.118876477 -0.658481891 -0.799824827 -0.909665007 -0.920334869 -0.949746451 13.0518967 11.35206138 9.349965715 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 9.519875991 1.371015411 0.048467697 1 0 1 2 C7H8N2O2 5.932267803 red 1.4960263 1.432897333 1.495873885 1.571880849 1.627499317 1.629694271 1.670844462 1.61816118 1.446030358 1.744672819 1.670163165 1.486618649 1.754571152 1.706856629 1.662915657 1.746548046 1.676607215 1.675346357 5845 1 12 10216 34.286999 95.915634 218 3-Chloro-5-(metrhylsulfonyloxy)pentan-2-one C6H11ClO4S 850 851 97.00% w9n11 218617 [2H5]Hydrocinnamaldehyde oxime C9H6D5NO 625 626 0.97% w9n11 64775 " 2-Butanone, 4-cyclohexyl- (CAS)" C10H18O 623 815 0.89% 2316-85-0 w9n11 76077 met_70 500 500 500 4199 4025 8328 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 12.03583007 11.97477307 13.02375435 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met70 15.65367965 0.015738588 -0.075093377 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.34478583 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.376877409 0.048467697 1 0 1 2 C6H11ClO4S 2.797434503 red -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 1.301927164 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 20236 1 15 13193 44.275002 148.997833 -273 " cis-(+-)-Dimethyl 3a-methyl-2-oxo-3,3a,8,8a-tetrahydro-2H-furo[2,3-b]indole-3,8-dicarboxylate" C15H15NO6 728 793 89.40% w9n11 478265 Diphenyl-(2-phenyl-1-phenylthioethyl)phosphineoxide C26H23OPS 634 691 7.32% 61173-98-6 w9n11 696021 tert-Butyl 2-[N-(p-Methoxyphenyl)amino]-2-trifluoromethylhexanoate C18H26F3NO3 608 662 2.19% w9n11 609374 met_352 500 500 500 500 13792 21099 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 8.965784285 13.75154406 14.364887 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met352 10.97835498 0.089047706 -0.070432193 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.36073845 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.378656686 0.137896733 1 0 0 1 C15H15NO6 3.365281226 black 0.668695304 0.680023974 0.64422596 0.504634094 0.790058137 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.626237872 -0.944790729 0.803135681 28751 1 47 12602 42.292 161.855911 -903 " ethyl 2,4-dihydroxy-6-nonylbenzoate" C18H28O4 523 897 48.70% w9n11 486763 1-(t-Butylphenyl)phosphanyl-naphth-2-yl hydrochloride C20H22ClOP 511 858 32.40% w9n11 574502 " syn-(2R*,1'R*)-2-[Hydroxy(3,4,5-trimethoxyphenyl)methyl]cycloheptanone" C17H24O5 488 814 11.80% w9n11 486362 met_612 500 500 500 2723 3748 18142 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 11.41098127 11.87190524 14.14704589 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met612 15.65367965 0.015738588 -0.038891613 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.47664413 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.391584242 0.048467697 1 0 1 2 C18H28O4 3.827104677 red -1.418631617 -0.467821273 -0.424929754 -0.241327422 -0.345325489 -0.996562187 -0.497323175 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.186226741 -0.232168579 -0.240699569 17140 1 25 11309 37.953999 127.113464 -473 7-dueterio-8-(2-thienyl0-bicyclo[4.2.0]oct-2-ene-7-ol C12H13DOS 634 941 75.80% 112418-73-2 w9n11 197592 3-Methyl-4-oximido-2-pyrazolin-5-one C4H5N3O2 549 846 6.82% 6386-15-8 mainlib 18533 3-Methyl-4-oximido-2-pyrazolin-5-one C4H5N3O2 548 846 6.82% 6386-15-8 w9n11 32226 met_299 500 1970 500 500 28236 19795 500 500 500 500 500 500 500 500 500 500 522 500 8.965784285 10.94397991 8.965784285 8.965784285 14.78524811 14.27284845 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 9.027905997 8.965784285 met299 4.761904762 0.574693077 0.017551868 -1.13728927 -0.907767027 -0.909665007 -0.920334869 -0.944031497 12.67462695 9.625182828 8.965784285 8.965784285 8.965784285 8.986491522 1 1 1 1 1 5 9.101805441 1.392539868 0.607772971 1 0 0 1 C12H13DOS 3.349145475 black 0.547012935 0.544132342 0.53724064 0.486756995 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 0.354794589 0.37309972 -0.912222436 0.431596948 0.267276264 0.471399232 0.450599386 0.528901544 36289 1 17 1648 5.54 73.030266 -135 [1-(2)H(2)]-3-Methylbut-2-en-1-ol C5H8D2O 817 993 79.50% 6158-92-5 w9n11 5364 " Propanoic acid, 2-methyl- (CAS)" C4H8O2 725 801 6.65% 79-31-2 w9n11 5833 " Propanoic acid, 2-methyl-" C4H8O2 720 802 6.65% 79-31-2 replib 1904 met_831 1228 1187 1433 7602 10263 265212 500 500 627 3006 5252 4196 892 768 922 500 6572 6980 10.26209485 10.21310422 10.48482289 12.89216331 13.32516489 18.01678653 8.965784285 8.965784285 9.292321633 11.55362929 12.3586512 12.03479896 9.8008999 9.584962501 9.84862294 8.965784285 12.68211676 12.76901132 met831 14.35497836 0.025912685 0.592108746 -0.942548486 -0.877612969 -0.688047516 -0.065332083 -0.259119913 14.74470491 10.32000732 9.074630067 11.98235982 9.744828447 11.47230412 1 1 1 1 1 5 10.51882596 1.401744355 0.063550567 1 0 1 2 C5H8D2O 13.18235848 red 0.610908189 0.37092403 0.400386201 -0.671023856 -0.517725137 -0.522005906 -0.508699286 -0.899620229 -0.698869406 -0.575821888 -0.89416719 -0.91438692 -0.323438714 -0.420808782 -0.643739732 -0.4175528 -0.944790729 -0.574973839 17463 1 10 10321 34.639 193.827805 -1589 " 3-methyl-5-butyl-1,2,4-trithiolane (2 isomers)" C7H14S3 566 740 16.20% w9n11 163798 " (diendo)-1-Oxo-3-thioxo-2,4-diaza-6,9-(methylene)bicyclo[5.4.0]undec-7-ene" C9H10N2OS 552 619 10.10% w9n11 164304 trans-1-(2-Methoxy-1-phenylethyl)-4-phenyl-3-vinylazetidin-2-one C20H21NO2 548 689 8.55% w9n11 484562 met_304 500 500 500 4746 5157 10038 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 12.21249639 12.33231633 13.29318423 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met304 15.65367965 0.015738588 -0.000398517 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.61266565 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.406755421 0.048467697 1 0 1 2 C7H14S3 5.595652444 red -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 0.208779164 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.776516291 -0.777027709 -0.967098111 11079 1 25 11642 39.072002 141.903397 -184 (Z)-1-Ethyl 4-methyl 2-(1-phenylbut-1-enyl)succinate C17H22O4 663 865 95.40% w9n11 438033 PENTA-2-ONE-N-METHYL-N-FORMYLHYDRAZONE C7H14N2O 474 856 1.44% 61748-10-5 w9n11 53354 METHYL PROPYL KETONE N-METHYL-N-FORMYLHYDRAZONE C7H14N2O 474 856 1.44% 61748-18-3 w9n11 53391 met_180 500 500 500 5334 5980 8049 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 12.38100211 12.54592977 12.97459384 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met180 15.65367965 0.015738588 0.005740965 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.63384191 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.409117318 0.048467697 1 0 1 2 C17H22O4 3.631843513 red -0.117813988 -0.145891175 -0.281878748 0.288108394 0.281966985 0.306198447 0.396880807 0.465991171 0.578283795 0.263241302 0.411815424 0.46645736 0.503534787 0.486271967 0.469063894 -0.937350513 0.025936041 0.128656539 34479 1 15 5141 17.26 125.964554 456 Dimethyl trisulfide C2H6S3 899 899 98.30% 3658-80-8 replib 20261 Dimethyl trisulfide C2H6S3 899 899 98.30% 3658-80-8 w9n11 30205 " Trisulfide, dimethyl (CAS)" C2H6S3 890 895 98.30% 3658-80-8 w9n11 30203 met_819 4217 4082 3324 69722 64434 129580 2113 1333 970 8197 1196 500 5949 4471 4419 3986 6365 6371 12.04200131 11.99506047 11.69870467 16.08932633 15.97553454 16.98348354 11.04507705 10.38046107 9.921840937 13.00088028 10.22400167 8.965784285 12.53843146 12.12638183 12.10950422 11.96072599 12.6359448 12.63730412 met819 15.2034632 0.018731909 1.040973562 -0.507273116 -0.490405245 0.027006077 -0.420851925 0.001780195 16.34944814 11.91192215 10.44912635 10.73022208 12.25810584 12.41132497 1 1 1 1 1 5 11.55214028 1.415274377 0.0520651 1 0 1 2 C2H6S3 7.298062225 red 1.745796772 1.785330501 1.882409775 1.705347919 1.649306154 1.628141065 2.059631023 1.981593551 1.932243112 1.974449708 1.898609827 2.00516991 2.005328181 2.006542148 2.073916683 1.977651728 1.946345005 1.917052308 14181 1 22 11378 38.186001 127.11013 -1014 4-(4'-Chlorophenyl)-2-methylfuran C11H9ClO 563 687 45.10% w9n11 159420 4-Chloro-1-naphthylcarbinol C11H9ClO 523 530 10.50% 79996-89-7 w9n11 159415 " 3-(Chloromethylene)-2,3-dihydro-1-benzoxepine" C11H9ClO 520 543 9.25% w9n11 159422 met_240 3043 2460 1165 19733 7726 8028 500 500 500 500 500 500 500 500 500 500 500 500 11.57127862 11.2644426 10.18611424 14.26832268 12.91550596 12.9708249 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met240 12.7965368 0.046383176 0.215207321 -0.755567022 -0.907767027 -0.909665007 -0.920334869 -0.949746451 13.38488452 11.00727849 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 9.374083125 1.42786066 0.09092109 1 0 1 2 C11H9ClO 3.328710173 red 0.455795726 0.30132806 0.3373557 -1.031289174 -0.774724401 -0.996562187 -0.929047357 -0.899620229 -0.808658515 -0.952450498 -0.89416719 -0.903707971 -0.744252324 -0.902007961 -0.826901069 -0.586281095 -0.762155614 -0.894080067 2393 1 19 11089 37.216 127.887665 -602 5-Fluorobrassilexin C9H5FN2S 754 787 29.80% w9n11 158772 3-Butyl-2-fluorobenzo[b]furan C12H13FO 747 781 22.80% w9n11 160075 " (-)-(1R)-N-[2-(3,4-Dimethoxyphenyl)-1-butylethyl]-N-(4-methoxyphenyl)amine" C21H29NO3 742 784 18.40% w9n11 572577 met_48 500 500 500 5304 7162 11423 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 12.37286506 12.8061468 13.47965397 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met48 15.65367965 0.015738588 0.075967877 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.88622195 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.437266561 0.048467697 1 0 1 2 C9H5FN2S 3.436362452 red 0.558563399 -1.255579027 0.553688199 0.503963729 0.414889752 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 0.368323635 -0.912222436 0.464241287 0.174545436 0.497877907 0.462182982 0.544568971 19715 1 50 11765 39.484001 191.832169 -1428 4-(Diethoxyphosphinoyl)butanoic acid C8H17O5P 389 595 27.10% 38694-48-3 mainlib 154313 4-(Diethoxyphosphinoyl)butanoic acid C8H17O5P 389 595 27.10% 38694-48-3 w9n11 247807 " (+-)-(2R,2aS,5R)-Dimethyl 2-vinyl-1,2,2a,5-tetrahydroacenaphthylene-2a,5-dicarboxylate" C18H18O4 355 683 6.93% w9n11 460158 met_339 500 500 500 7893 5342 11863 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 12.94635803 12.38316426 13.53418127 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met339 15.65367965 0.015738588 0.094797444 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 12.95456786 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.444889532 0.048467697 1 0 1 2 C8H17O5P 4.858478476 red -1.418631617 -1.255579027 1.538810047 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 21990 1 43 12748 42.781998 95.915909 -830 " Methyl 7-methyl-9-oxopyrimido[1,2-a]indole-5-carboxylate" C14H12N2O3 613 778 72.90% w9n11 340822 2-(2'-Hydroxyethoxy)-4-( methoxycarbonyl)-4-oxo-1-aza-5-azoniaspiro[4.4]non-1-en-5-ium-3-yde C11H16N2O5 576 722 17.70% w9n11 339790 " 9b-Hydroxy-3a-methoxy-2-methyl-3a,9b-dihydro-3H-cyclopropa[a]naphthalen-1-carbaldehyde" C16H16O3 548 753 5.12% w9n11 342061 met_417 500 500 500 5024 6166 22538 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 12.29462075 12.59011917 14.46007188 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met417 15.65367965 0.015738588 0.139172913 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 13.11493727 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.462776356 0.048467697 1 0 1 2 C14H12N2O3 2.2419689 red 0.373485085 0.459168945 0.587087841 0.506919031 0.435919011 0.500276001 0.607027706 0.585873671 0.605194893 0.771160407 0.572591017 0.344069683 0.646857922 0.567313683 0.523629242 0.517932411 0.561114857 0.638409473 27767 0.999996 52 12771 42.859001 127.887871 -1275 " 4-(2-Methyl-1-piperidinylpropyl)pyrrolo[1,2-a]quinoxaline" C20H25N3 531 990 55.00% w9n11 484609 " 1-Acetyl-1,3,3-trimethylbenzo[f]indan-2-one" C18H18O2 502 936 15.60% w9n11 371121 " 1-Bromo-5,6-dihydrophenanthridine" C13H10BrN 470 470 4.16% w9n11 349040 met_578 500 500 500 4456 6849 30075 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 12.12153352 12.74167764 14.87627712 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met578 15.65367965 0.015738588 0.175719873 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 13.24649609 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.477449788 0.048467697 1 0 1 2 C20H25N3 2.98392095 red -1.02459996 -1.255579027 -0.317495653 1.405418099 1.323452754 1.328549224 0.34888681 -0.161591983 -0.541082133 -0.897201656 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 2859 1 26 1578 5.305 67.042496 -110 2-Cyano-1-cyclobutanone C5H5NO 942 955 8.45% w9n11 7848 " cis-4-Methyl-3-cyclopropylcyclobutane-1,1,2,2-tetracarbonitrile" C12H10N4 936 999 6.64% w9n11 209170 " trans-4-Methyl-3-cyclopropylcyclobutane-1,1,2,2-tetracarbonitrile" C12H10N4 936 999 6.64% w9n11 209172 met_55 500 500 500 156309 135266 109718 3.28E+06 2.55E+06 3.11E+06 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 17.25404132 17.04543973 16.7434407 21.64526438 21.28206582 21.56848315 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met55 18.90909091 0.004319951 1.226846146 -1.313702649 2.605855764 -0.909665007 -0.920334869 -0.949746451 17.01430725 8.965784285 21.49860445 8.965784285 8.965784285 8.965784285 1 0 1 1 1 4 11.47234832 1.483071014 0.048467697 1 0 1 2 C5H5NO 12.63760528 red -1.418631617 -1.255579027 0.990804552 -0.473136877 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 32308 1 11 1095 3.685 79.975021 -333 Sulfamic acid H3NO3S 718 823 68.30% 5329-14-6 replib 11341 Sulfamic acid H3NO3S 718 823 68.30% 5329-14-6 w9n11 8645 SULFAMIC ACID H3NO3S 715 818 68.30% 5329-14-6 w9n11 8644 met_776 7989 13014 11968 263480 274006 219368 500 10395 11601 11389 8315 7431 500 500 5432 500 3154 5129 12.96379921 13.66777684 13.54689446 18.00733393 18.06384796 17.74299356 8.965784285 13.34360214 13.50196155 13.47535346 13.02150055 12.85934065 8.965784285 8.965784285 12.40726776 8.965784285 11.62296694 12.32446186 met776 13.02164502 0.042693507 1.484293515 -0.102343125 -0.081733751 -0.58242489 0.257704561 -0.397320699 17.93805848 13.3928235 11.93711599 13.11873155 10.11294544 10.97107103 1 1 1 1 1 5 11.9065375 1.506572207 0.085703262 1 0 1 2 H3NO3S 21.70285509 red 0.086805248 0.626238327 0.144604097 1.272615322 1.384385962 1.468887282 2.058751749 2.002581403 2.058562123 1.539853623 2.050899631 2.558590168 1.945946615 2.043910516 2.132927281 1.967969047 1.93085401 1.910818675 24886 1 11 10844 36.393997 191.831924 -105 6-Fluorobrassilexin C9H5FN2S 854 854 43.50% w9n11 158771 5-Fluorobrassilexin C9H5FN2S 844 844 30.70% w9n11 158772 " 4-(Aminoomethyl)-6,7-dimethoxy-1,2,3,4-tetrahydroquinoline" C12H18N2O2 834 834 21.70% w9n11 242681 met_487 500 500 500 10447 11540 20913 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 13.35080109 13.4943556 14.35211241 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met487 15.65367965 0.015738588 0.311709894 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 13.73242304 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.531647718 0.048467697 1 0 1 2 C9H5FN2S 5.270977079 red -1.418631617 -1.255579027 -1.266897303 1.787835979 1.713172868 1.93625589 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 17185 1 37 12676 42.541 149.00116 -997 " (-)-(4a?,6a?,8?,10?,10b?)-decahydro-3,3,6a,10b-tetramethyl-8-(2-oxopropylene)-6H-naphtho[2,1-d][1,3]dioxan-7-one" C19H28O4 584 916 68.90% 116179-49-8 w9n11 518132 " 5?-Acetoxy-1,4a?-dimethyl-1?-hydroxy-3,4,4a,5,6,7-hexahydronaphthalen-2(1H)-one" C14H20O4 559 781 21.00% 87262-23-5 w9n11 329321 " 8-Methoxy-4-methyl-5-phenyl-2,3,4,5-tetrahydro-1,4-benzoxazepine" C17H19NO2 523 814 5.19% 89718-78-5 w9n11 378945 met_301 500 500 500 11458 12890 18594 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 13.48406762 13.65396464 14.18254954 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met301 15.65367965 0.015738588 0.323312277 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 13.77352727 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.536232284 0.048467697 1 0 1 2 C19H28O4 3.502530735 red 0.136146472 0.203226187 -1.266897303 0.496011063 0.540844457 0.556195303 0.675605617 0.718512057 0.90820748 0.4518602 0.567128012 0.743559732 0.748784016 0.770933316 0.733921576 0.158004643 -0.944790729 0.234267214 28754 0.999984 46 12693 42.598 159.859985 -779 " 1-Methythio-7-methyl-4-oxo-8,10,12,13-tetraoxapentacyclo[5.5.1.0(2,6).0(3,11).0(5,9)]tridecane" C11H12O5S 600 736 51.80% w9n11 339693 (E)-2-Bromo-1-(o-hydroxyphenyl)pent-1-en-3-ol C11H13BrO2 585 717 31.40% w9n11 339714 " 3-(4'-Nitrophenyl)thieno[2,3-b]pyridine" C13H8N2O2S 526 619 5.67% w9n11 340264 met_613 500 500 500 7147 8894 51082 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 12.80312207 13.11861669 15.64052739 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met613 15.65367965 0.015738588 0.344873951 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 13.85408872 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.545217716 0.048467697 1 0 1 2 C11H12O5S 3.752757993 red 0.726745741 0.556495582 0.702814129 0.7299279 0.612848664 0.727393269 0.739138523 0.741213979 0.673567451 0.829186013 0.696161751 0.600522451 0.745376959 0.717538115 0.756741625 -0.937350513 0.77966863 0.762641378 10774 1 76 11234 37.702999 81.069313 -281 5-Methoxy-3-(3-methylbut-2-enyl)-2-oxindole C14H17NO2 600 891 77.80% w9n11 269409 " 1-methyl-2-(hydroxycarbonoyl)-1,4-epoxyoxomethyno)cyclopentane" C8H10O4 466 630 3.01% w9n11 107763 4a-Hydroxy-4-nitroperhydronaphthalen-1-one C10H15NO4 443 474 1.09% mainlib 109368 met_173 41418 35894 34893 129175 120376 97309 500 1267 500 6205 8021 1021 500 500 500 500 500 500 15.33797027 15.13145508 15.09065002 16.97896736 16.87718826 16.57028562 8.965784285 10.30720081 8.965784285 12.5992155 12.9695664 9.995767151 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met173 17.76623377 0.00684373 1.169580349 0.3898541 -0.783014252 -0.909665007 -0.105508787 -0.949746451 16.80881375 15.18669179 9.412923126 11.85484968 8.965784285 8.965784285 1 1 1 1 1 5 10.87720663 1.545324486 0.048467697 1 0 1 2 C14H17NO2 2.150208608 red -1.418631617 -1.255579027 -1.266897303 -0.443184736 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.681051351 -0.944790729 -0.967098111 25606 1 28 12730 42.722 149.000778 -447 " 6H-Benzo[b]thieno[3,2-d]pyrido[1,2-a]pyrimidin-6-one" C14H8N2OS 739 739 62.80% w9n11 329150 2-(p-methylphenyl)-4H-1-benzothiopyran-4-one C16H12OS 686 686 12.40% 93367-50-1 w9n11 330433 " 4-phenyl-8-oxo-4,5,6,7-tetrahydrocyclopenta[b]-1,2,3-triazolo[4,5-e]pyridine" C14H12N4O 677 677 9.01% 129609-32-1 w9n11 329170 met_500 500 500 500 12752 14803 20446 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 13.63843591 13.85360196 14.31953101 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met500 15.65367965 0.015738588 0.368951093 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 13.93718963 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.554486388 0.048467697 1 0 1 2 C14H8N2OS 3.487682646 red -0.351684076 -0.354160078 -0.23435139 -1.031289174 -1.021077498 -0.535427592 -0.929047357 -0.899620229 -0.894633495 -0.235094201 -0.89416719 -0.098195803 -0.436359185 -0.902007961 0.256758945 -0.937350513 -0.944790729 -0.967098111 37305 1 35 2539 8.53 87.043831 -126 " 4,4-dimethyltetrahydro-1H-azepine-2,7-dione" C8H13NO2 743 791 89.30% w9n11 77763 " 1,4-Butanediol, 1-(2-furyl)-2,3-dimethyl-" C10H16O3 561 710 1.53% 10564-02-0 mainlib 71253 " 1,4-Butanediol, 1-(2-furyl)-2,3-dimethyl-" C10H16O3 561 710 1.53% 10564-02-0 w9n11 140634 met_849 500 500 500 35898 139405 186843 500 500 500 1471 2048 1443 500 500 500 43714 50804 51098 8.965784285 8.965784285 8.965784285 15.13161585 17.08892278 17.51146699 8.965784285 8.965784285 8.965784285 10.52258153 11 10.49485558 8.965784285 8.965784285 8.965784285 15.41580778 15.63265447 15.6409792 met849 18.38961039 0.005328848 1.104753195 -1.313702649 -0.907767027 -0.909665007 -0.437108552 0.87270624 16.57733521 8.965784285 8.965784285 10.67247904 8.965784285 15.56314715 1 1 1 1 1 5 10.62659581 1.559985484 0.048467697 1 0 1 2 C8H13NO2 10.20443505 red -1.016346414 -0.693670163 -0.885255819 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.594286196 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.618138952 -0.937350513 -0.944790729 -0.553407563 24883 1 12 10663 35.786999 191.831955 -148 1-azabenzo[h]cyclo[3.2.2]azine C13H8N2 850 916 61.60% 104169-29-1 w9n11 160947 " 9,10-dimethylbicyclo[6.2.2]dodec-1(10)-en" C14H24 828 892 24.40% 101410-51-9 w9n11 161562 1-Cyanocarbazole C13H8N2 776 834 4.86% 83415-88-7 w9n11 160944 met_486 500 500 500 11690 14467 25641 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 13.51298731 13.82047816 14.64616491 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met486 15.65367965 0.015738588 0.384402993 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 13.99321013 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.560734642 0.048467697 1 0 1 2 C13H8N2 5.360381154 red 0.742486095 -1.255579027 0.717260031 0.608067109 0.663821586 0.78782391 -0.929047357 -0.899620229 0.587208617 0.768707039 0.705815143 -0.91438692 -0.912222436 0.64383779 -0.914764625 -0.937350513 0.753329922 -0.967098111 1324 1 28 11330 38.025002 69.069794 -550 Diethyl 2-methylcyclopentyl - phosphonate C10H21O3P 647 895 55.70% w9n11 235474 " ?-((6-Methyl-1,4-naphthoquinonyl)thio)propionic acid" C14H12O4S 576 883 7.93% w9n11 397581 " 1,4-Dimethyl-3-(3-butenyl)-1,3-cyclopentanediol" C11H20O2 566 690 5.60% w9n11 141747 met_28 25259 5369 18558 46634 45570 72474 500 500 500 500 500 500 500 500 500 500 500 500 14.6245099 12.39043769 14.17975362 15.50909456 15.47579675 16.1451759 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met28 15.65367965 0.015738588 0.862925264 -0.004553919 -0.907767027 -0.909665007 -0.920334869 -0.949746451 15.7100224 13.73156707 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 9.918940842 1.58384072 0.048467697 1 0 1 2 C10H21O3P 1.816431042 red -0.748801833 -0.961567186 -0.85021818 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 19631 1 18 6861 23.031 77.959122 -284 " Methyl 2,2-dichlorooctanoate" C9H16Cl2O2 830 882 64.70% w9n11 253780 6-Methyl-4-thioxouracil C5H6N2OS 799 854 17.60% w9n11 52737 5-Methyl-4-thioxouracil C5H6N2OS 765 816 4.52% w9n11 52738 met_336 3551 3695 9955 49065 49943 67842 3293 1085 828 500 500 500 500 500 500 500 500 500 11.79400965 11.85135865 13.2812056 15.58240664 15.60799486 16.04989108 11.6851868 10.08347933 9.693486957 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met336 17.50649351 0.007591425 0.873266606 -0.396816744 -0.47830907 -0.909665007 -0.920334869 -0.949746451 15.74676419 12.30885796 10.48738436 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 9.938719036 1.584385688 0.048467697 1 0 1 2 C9H16Cl2O2 3.3849647 red -1.418631617 -1.255579027 -1.266897303 -0.7164949 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 19966 1 35 12903 43.302002 148.999863 -1449 Ethyl 3-(2-Carboxyphenyl)-2-diazo-3-oxopropanoate C12H10N2O5 578 973 40.40% 122061-02-3 w9n11 356845 " 5-Methylthieno[3,2-b]pyridine" C8H7NS 559 861 19.60% 1759-29-1 w9n11 64444 " 5-Methylthieno[3,2-b]pyridine" C8H7NS 559 861 19.60% 1759-29-1 mainlib 138216 met_341 500 500 500 15670 17527 27064 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 13.93571756 14.09729146 14.72408746 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met341 15.65367965 0.015738588 0.45671454 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 14.25236549 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.589639572 0.048467697 1 0 1 2 C12H10N2O5 3.440946287 red -0.162724339 -0.086996953 -1.266897303 0.182460699 -1.021077498 0.224445208 0.352470677 0.393927892 0.592217674 0.137408195 0.258577536 0.415862746 0.402637921 0.426187598 0.417513782 -0.937350513 -0.944790729 -0.967098111 21056 1 37 12653 42.464001 159.860168 -350 Methyl 5-Acetoxy-2-hydroxy-4-methyl-6-phenylbenzoate C17H16O5 618 803 91.90% w9n11 465317 " 7,9-Dichloro-4-(N,N-dimethylamino)-2,2-dioxo-2H-2-.lambda(6).-H-pyrido[2,1-c]-(1,2,4,6)-thiatriazine" C8H8Cl2N4O2S 508 677 5.88% w9n11 446897 " 5-t-Butyl-3,4-dimethoxybenzyl alcohol" C13H20O3 441 659 0.91% w9n11 250068 met_386 500 500 500 9004 14838 69797 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 13.13635034 13.85700903 16.09087741 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met386 15.65367965 0.015738588 0.486389024 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 14.36141226 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.601802118 0.048467697 1 0 1 2 C17H16O5 3.764604471 red 1.345175741 -1.255579027 -1.266897303 -1.031289174 -1.021077498 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 23449 1 19 9515 31.934999 109.931267 160 3-Butyl-4-chloro-4-penten-2-one C9H15ClO 935 935 71.60% w9n11 117161 (Z)-4-Chloronon-3-en-2-one C9H15ClO 908 908 21.10% w9n11 117167 (E)-4-Chloronon-3-en-2-one C9H15ClO 862 862 4.44% w9n11 117166 met_452 1018 1005 3091 28878 29521 49717 1663 500 500 500 500 500 500 500 500 500 500 500 9.991521846 9.972979786 11.59385794 14.81768321 14.84945397 15.60145162 10.69957245 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met452 12.45021645 0.052646482 0.689965126 -0.88650309 -0.74307718 -0.909665007 -0.920334869 -0.949746451 15.0895296 10.51945319 9.543713674 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 9.392103944 1.606618676 0.100120678 1 0 0 1 C9H15ClO 3.442344464 black -0.035722194 0.045199521 0.263830881 -1.031289174 0.173962698 -0.996562187 0.231214991 0.074757985 0.096856697 0.243453127 0.113819594 -0.91438692 0.090410791 0.244163906 -0.01271004 0.098108387 0.068005324 0.070670076 20114 1 41 12581 42.222 191.832458 -1502 " 4,4,6-Trimethyl-3,4-dihydro-2-hydroxy-2H-1-benzopyran" C12H16O2 543 734 34.60% 92617-82-8 w9n11 160234 " (3E)-3-Ethylidene-3a,4,5,6,7,8-hexahydro-1-hydroxyazulen-2(1H)-one" C12H16O2 520 754 12.60% w9n11 160765 " (2S,3S)-2-[(3"",4""-Methylenedioxy)benzyl]-3-[(3',4'-methylenedioxy)acetophenone]-butyrolactone" C20H16O7 515 683 10.20% w9n11 622289 met_345 500 500 500 12413 14758 85518 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 13.59956421 13.8492096 16.38394049 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met345 15.65367965 0.015738588 0.555783023 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 14.61090477 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.6296293 0.048467697 1 0 1 2 C12H16O2 4.543424234 red 0.063685655 -0.228680005 -0.244194657 -0.330280491 -0.363795202 -0.343248414 -0.299163135 -0.25894425 -0.304656882 -0.101458423 -0.27036741 -0.280564878 -0.057600175 -0.902007961 -0.914764625 -0.317186003 -0.303011398 -0.301961533 31869 1 63 11234 37.702999 57.070042 -234 8-Pentadecanone C15H30O 827 830 70.80% 818-23-5 replib 6060 8-Pentadecanone C15H30O 827 830 70.80% 818-23-5 w9n11 256845 8-Pentadecanone C15H30O 822 823 70.80% 818-23-5 replib 6326 met_752 22374 20197 10413 1.31E+06 1.25E+06 1.01E+06 29314 12645 500 32718 10976 500 500 500 500 12320 19712 11894 14.44953558 14.30185339 13.34609815 20.32113538 20.25349666 19.94592386 14.83930222 13.62627942 8.965784285 14.99779694 13.42206477 8.965784285 8.965784285 8.965784285 8.965784285 13.58871464 14.26678654 13.53794636 met752 14.35497836 0.025912685 2.107281577 0.072762733 0.08357898 -0.909665007 0.065011161 0.385089653 20.17351864 14.03249571 12.47712197 12.461882 8.965784285 13.79781585 1 1 1 1 1 5 12.34701996 1.633877543 0.063550567 1 0 1 2 C15H30O 1.513673806 red 0.517667266 0.610124794 0.646546048 0.811182944 0.615375208 0.753533044 0.725950299 0.65598927 0.77897613 0.828370026 1.012015226 0.990005938 0.988514533 0.81385482 0.87027667 0.894099525 0.894881346 0.869063098 2135 1 10 10125 33.982002 127.887848 -610 N'-(ACETYLOXY)-2-[(ACETYLOXY)IMINO]-2-CYANOETHANIMIDAMIDE C7H8N4O4 639 656 70.20% w9n11 213281 " 2-Methoxy-3,4-dihydro-5-methyl-2H-pyran" C7H12O2 575 670 11.50% 38328-65-3 w9n11 33718 " Piperidine, 4-methyl-1-nitroso- (CAS)" C6H12N2O 560 629 6.99% 15104-03-7 w9n11 33392 met_42 500 500 500 11503 26541 65508 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 13.48972255 14.69593511 15.99938348 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met42 15.65367965 0.015738588 0.589066815 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 14.72834705 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.642728241 0.048467697 1 0 1 2 C7H8N4O4 3.763399461 red -1.418631617 -1.255579027 -1.266897303 -1.031289174 0.237791014 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 36229 1 19 2563 8.61 60.020725 -526 " Butanoic acid, 3-methyl-, ethyl ester (CAS)" C7H14O2 725 733 36.20% 108-64-5 w9n11 36625 " Pentanoic acid, 3-methyl-" C6H12O2 715 729 25.60% 105-43-1 replib 7510 " Pentanoic acid, 3-methyl-" C6H12O2 715 729 25.60% 105-43-1 w9n11 22061 met_828 500 500 500 23247 38949 775913 500 500 500 500 500 500 500 500 1981 7199 7557 8560 8.965784285 8.965784285 8.965784285 14.50475693 15.24929867 19.56553537 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 10.95201316 12.8135808 12.88359791 13.06339508 met828 17.73160173 0.006939137 1.064697111 -1.313702649 -0.907767027 -0.72080059 -0.920334869 0.142577813 16.43986366 8.965784285 8.965784285 8.965784285 9.627860578 12.92019126 1 1 1 1 1 5 9.889080939 1.662425837 0.048467697 1 0 1 2 C7H14O2 6.9710482 red 1.274997328 1.677707643 1.588337046 1.181877896 -1.021077498 -0.996562187 -0.929047357 -0.899620229 1.394909032 -0.952450498 1.001029134 -0.91438692 1.119706309 -0.902007961 -0.914764625 0.989140075 1.115167094 1.18008739 24939 1 11 10095 33.881001 191.832352 -140 Pampulhamine C36H40N2O6 999 999 5.86% w9n11 798998 Geraldoamine C37H42N2O6 999 999 5.86% w9n11 801512 GERALDOAMINE C37H42N2O6 999 999 5.86% w9n11 801514 met_488 500 500 500 13491 32677 86276 669 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 13.71970967 14.99598792 16.39667167 9.385862401 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met488 16.70995671 0.010410436 0.675168561 -1.313702649 -0.867864459 -0.909665007 -0.920334869 -0.949746451 15.03745642 8.965784285 9.105810323 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.993789492 1.671982253 0.048467697 1 0 1 2 C36H40N2O6 5.66194464 red -1.418631617 -1.255579027 -1.266897303 0.235900389 0.338432598 0.578875991 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 22104 1 24 11801 39.605 159.860092 -1187 (Z)-2-Chloro-2-octen-1-one C8H13ClO 609 987 34.00% w9n11 86372 " (Z)-3-Chloro-2,7-octadien-1-ol" C8H13ClO 586 915 12.40% w9n11 86377 " (Z)-3-Chloro-6-methyl-2,6-heptadien-1-ol" C8H13ClO 586 915 12.40% w9n11 86378 met_423 500 500 500 28521 29180 60834 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 14.79973695 14.83269226 15.89259025 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met423 15.65367965 0.015738588 0.713648922 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 15.17500649 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.692546464 0.048467697 1 0 1 2 C8H13ClO 4.036361369 red 0.049697432 0.191922647 0.22671405 0.449417442 0.542195898 0.547598335 0.640609712 0.580391408 0.49602273 0.415160118 0.4628751 0.381346642 0.443601631 0.500542903 0.516041678 0.523739299 0.629335612 0.575645577 30615 1 45 15718 52.747002 57.070282 -1131 Hexadecane (CAS) C16H34 726 947 8.88% 544-76-3 w9n11 257094 Pent-4-enal C5H8O 718 978 6.62% w9n11 4312 Heptacosane (CAS) C27H56 718 978 6.62% 593-49-7 w9n11 645276 met_701 500 500 500 404114 312377 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 18.62440281 18.25292871 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met701 10.97835498 0.089047706 0.747818976 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 15.2810386 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.70437277 0.137896733 1 0 0 1 C16H34 1.081962573 black -1.418631617 -1.255579027 -1.266897303 -0.175745676 -0.178439273 0.128904819 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30642 0.907809 101 15718 52.747002 57.070282 -1103 Tetratetracontane C44H90 742 760 9.09% 7098-22-8 replib 6126 Tetratetracontane C44H90 742 760 9.09% 7098-22-8 w9n11 802777 Hentriacontane C31H64 739 811 8.03% 630-04-6 replib 6425 met_703 500 500 500 404114 312377 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 18.62440281 18.25292871 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met703 10.97835498 0.089047706 0.747818976 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 15.2810386 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.70437277 0.137896733 1 0 0 1 C44H90 1.081962573 black -1.418631617 -1.255579027 -1.266897303 1.660321585 1.579697531 -0.996562187 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 30677 1 106 15718 52.747002 57.070282 -558 Tetratetracontane C44H90 820 820 9.88% 7098-22-8 replib 6126 Tetratetracontane C44H90 820 820 9.88% 7098-22-8 w9n11 802777 Hentriacontane C31H64 813 870 7.56% 630-04-6 replib 6425 met_709 500 500 500 404114 312377 500 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 18.62440281 18.25292871 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met709 10.97835498 0.089047706 0.747818976 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 15.2810386 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 1.70437277 0.137896733 1 0 0 1 C44H90 1.081962573 black 1.105601879 2.276311137 1.802195153 1.463577503 1.212134844 -0.996562187 1.092377475 -0.899620229 1.624438646 1.236238992 1.241624919 -0.91438692 1.164318572 -0.902007961 1.011476453 -0.937350513 1.201013699 1.447230539 32327 1 43 7057 23.688 157.934677 137 Dimethyl tetrasulphide C2H6S4 826 830 89.40% 5756-24-1 w9n11 82175 " Tetrasulfide, dimethyl" C2H6S4 814 814 89.40% 5756-24-1 w9n11 82174 " Tetrasulfide, dimethyl" C2H6S4 814 814 89.40% 5756-24-1 mainlib 49322 met_780 38813 64653 34676 8.31E+06 8.23E+06 8.33E+06 3616 1085 1224 44101 8515 3564 11373 6955 3517 3578 7745 9894 15.24425233 15.98042969 15.08164987 22.98641705 22.972461 22.98988506 11.82017896 10.08347933 10.25738784 15.42852375 13.05579081 11.79928162 13.47332524 12.7638348 11.78012962 11.80493767 12.91904952 13.27233818 met780 17.47186147 0.007696906 2.890081621 0.456085165 -0.413413004 0.144496402 0.34431212 0.071633999 22.98292104 15.43544396 10.72034871 13.4278654 12.67242989 12.66544179 1 1 1 1 1 5 12.98430595 1.770053873 0.048467697 1 0 1 2 C2H6S4 6.667286263 red 0.363462847 0.733100519 0.407662606 1.684833688 1.705114443 1.82447567 2.416383255 2.349042687 2.352990904 2.069025019 2.465361987 2.788872875 2.138704487 2.322851139 2.431720902 2.471642217 2.502813969 2.450908092 27765 1 53 11781 39.537998 159.860092 -426 " trans-1,5-Dimethyl-1,5-diphosphacyclooctane-1-oxide-5-sulfide" C8H18OP2S 759 815 71.40% w9n11 247815 " Methyl 2-[4',5'-dihydrofuran-2(3H)-ylidene]-2-(thiophen-2""-yl)-acetate" C11H12O3S 708 811 14.40% w9n11 248409 " N,N'-BIS(PENTAMETHYLENE)THIURAMTETRASULFIDE" C12H20N2S6 688 728 6.55% 971-15-3 w9n11 649860 met_576 1341 500 5376 214364 165664 166964 11193 3128 1211 572 500 500 500 500 500 500 500 500 10.38909352 8.965784285 12.39231742 17.70970312 17.3379006 17.34917754 13.45030915 11.6110248 10.24198315 9.159871337 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met576 14.71861472 0.022561865 1.352473359 -0.865891547 -0.117929102 -0.909665007 -0.901918589 -0.949746451 17.46559375 10.58239841 11.76777236 9.030479969 8.965784285 8.965784285 1 1 1 1 1 5 9.862443862 1.77091946 0.057546028 1 0 1 2 C8H18OP2S 4.043201479 red -1.418631617 -1.255579027 -1.266897303 -1.031289174 -1.021077498 0.16591256 0.215057392 -0.177873359 -0.894633495 -0.952450498 0.058201757 0.190827927 0.179797841 -0.902007961 -0.092180625 -0.937350513 0.092809727 -0.967098111 28769 1 42 12527 42.041 159.859833 473 Sulfur S8 904 928 76.50% 7704-34-9 w9n11 343000 Sulfur S8 871 897 76.50% 7704-34-9 w9n11 342999 Cyclic octaatomic sulfur S8 867 882 18.60% 10544-50-0 mainlib 31817 met_614 1654 558 4086 255035 253203 470095 8227 2695 1301 500 500 500 500 500 500 500 500 500 10.69174352 9.124121312 11.99647349 17.96033572 17.94993497 18.84259281 13.00615073 11.39606956 10.34540525 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met614 14.32034632 0.0262554 1.570951328 -0.860401777 -0.170559521 -0.909665007 -0.920334869 -0.949746451 18.2509545 10.60411277 11.58254184 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 9.816801494 1.85915489 0.063663004 1 0 1 2 S8 3.802474561 red -1.418631617 -1.255579027 -1.266897303 -0.349875109 -0.207246415 0.440446684 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 17459 1 32 10028 33.655998 191.832184 -143 Hexathiane S6 890 899 39.90% 13798-23-7 replib 7802 " 2,6-Dichloro-4-methoxyphenol" C7H6Cl2O2 882 885 29.80% w9n11 158324 " 4-Amino-3-chloro-5-phenyl-1,2,4-triazole" C8H7ClN4 870 873 19.80% w9n11 163934 met_303 5691 500 18923 1.02E+06 1.11E+06 914754 19641 4772 500 500 500 500 500 500 500 500 500 500 12.47446646 8.965784285 14.20785321 19.96013772 20.08212825 19.80302429 14.26158076 12.22037833 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met303 13.05627706 0.042150917 2.044540336 -0.505773027 -0.102047774 -0.909665007 -0.920334869 -0.949746451 19.94843009 11.88270132 11.81591446 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 10.11919373 1.971345803 0.085404848 1 0 1 2 S6 5.699791877 red -1.418631617 -1.255579027 -1.266897303 0.22784121 0.291802097 0.450293525 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 -0.937350513 -0.944790729 -0.967098111 24743 1 41 9577 32.142998 125.962814 232 " Pentasulfide, dimethyl" C2H6S5 877 881 88.90% 7330-31-6 mainlib 48553 " Pentasulfide, dimethyl" C2H6S5 877 881 88.90% 7330-31-6 w9n11 153503 Dimethyl tetrasulphide C2H6S4 793 921 8.35% 5756-24-1 w9n11 82179 met_485 500 500 500 554942 434669 762468 500 500 500 500 500 500 500 500 500 500 500 500 8.965784285 8.965784285 8.965784285 19.08197747 18.72955768 19.54031726 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 met485 15.65367965 0.015738588 1.812421579 -1.313702649 -0.907767027 -0.909665007 -0.920334869 -0.949746451 19.11728414 8.965784285 8.965784285 8.965784285 8.965784285 8.965784285 1 1 1 1 1 5 8.965784285 2.132248951 0.048467697 1 0 1 2 C2H6S5 3.918825929 red 0.622240616 0.805276513 0.851931283 0.732075985 0.589909155 0.433415791 -0.929047357 -0.899620229 -0.894633495 -0.952450498 -0.89416719 -0.91438692 -0.912222436 -0.902007961 -0.914764625 0.79029181 0.522423028 0.798940104