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4-{3-[2-(4-Bromophenyl)-2-oxoethylsulfanyl]-5-(pyridin-3-yl)-4H-1,2,4-triazol-4-ylimino}-2,6-ditert-butylcyclohexa-2,5-dien-1-one

View entire compound with spectra: 1 MS (GC)

4-{3-[2-(4-Bromophenyl)-2-oxoethylsulfanyl]-5-(pyridin-3-yl)-4H-1,2,4-triazol-4-ylimino}-2,6-ditert-butylcyclohexa-2,5-dien-1-one
SpectraBase Compound ID 4YgmKihkRqE
InChI InChI=1S/C29H30BrN5O2S/c1-28(2,3)22-14-21(15-23(25(22)37)29(4,5)6)34-35-26(19-8-7-13-31-16-19)32-33-27(35)38-17-24(36)18-9-11-20(30)12-10-18/h7-16H,17H2,1-6H3
InChIKey HHTIIVMOGBBILW-UHFFFAOYSA-N
Mol Weight 592.56 g/mol
Molecular Formula C29H30BrN5O2S
Exact Mass 591.130359 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 4CExSThTii
Name 4-{3-[2-(4-Bromophenyl)-2-oxoethylsulfanyl]-5-(pyridin-3-yl)-4H-1,2,4-triazol-4-ylimino}-2,6-ditert-butylcyclohexa-2,5-dien-1-one
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C29H30BrN5O2S
InChI InChI=1S/C29H30BrN5O2S/c1-28(2,3)22-14-21(15-23(25(22)37)29(4,5)6)34-35-26(19-8-7-13-31-16-19)32-33-27(35)38-17-24(36)18-9-11-20(30)12-10-18/h7-16H,17H2,1-6H3
InChIKey HHTIIVMOGBBILW-UHFFFAOYSA-N
Molecular Weight 592.556 g/mol
SMILES c1([n](c(nn1)SCC(c1ccc(cc1)Br)=O)N=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)-c1cnccc1
SPLASH splash10-001r-0940000000-78e752679a0e47e85d8d
Source of Spectrum O1-45-143-5c
Wiley ID 1690317