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4-{3-[2-(4-Bromophenyl)-2-oxoethylsulfanyl]-5-(furan-2-yl)-4H-1,2,4-triazol-4-ylimino}-2,6-Di-tert-butyl-cyclohexa-2,5-dien-1-one

View entire compound with spectra: 2 MS (GC)

4-{3-[2-(4-Bromophenyl)-2-oxoethylsulfanyl]-5-(furan-2-yl)-4H-1,2,4-triazol-4-ylimino}-2,6-Di-tert-butyl-cyclohexa-2,5-dien-1-one
SpectraBase Compound ID GbAM1Z0vZIw
InChI InChI=1S/C28H29BrN4O3S/c1-27(2,3)20-14-19(15-21(24(20)35)28(4,5)6)32-33-25(23-8-7-13-36-23)30-31-26(33)37-16-22(34)17-9-11-18(29)12-10-17/h7-15H,16H2,1-6H3
InChIKey HQSNTBRDEXOOHM-UHFFFAOYSA-N
Mol Weight 581.53 g/mol
Molecular Formula C28H29BrN4O3S
Exact Mass 580.114375 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID 1A0iWA2xIe
Name 4-{3-[2-(4-Bromophenyl)-2-oxoethylsulfanyl]-5-(furan-2-yl)-4H-1,2,4-triazol-4-ylimino}-2,6-Di-tert-butyl-cyclohexa-2,5-dien-1-one
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Formula C28H29BrN4O3S
InChI InChI=1S/C28H29BrN4O3S/c1-27(2,3)20-14-19(15-21(24(20)35)28(4,5)6)32-33-25(23-8-7-13-36-23)30-31-26(33)37-16-22(34)17-9-11-18(29)12-10-17/h7-15H,16H2,1-6H3
InChIKey HQSNTBRDEXOOHM-UHFFFAOYSA-N
Molecular Weight 581.529 g/mol
SMILES c1([n](c(nn1)SCC(c1ccc(cc1)Br)=O)N=C1C=C(C(C)(C)C)C(C(=C1)C(C)(C)C)=O)-c1occc1
SPLASH splash10-001i-0940210000-b0e7c0f9276fff0d65ef
Source of Spectrum O1-45-144-5f
Synonyms 2,6-Di-tert-butyl-4-[3-(2-oxo-2-(4-bromophenyl)-ethylsulfanyl)-5-(furan-2-yl)-4H-1,2,4-triazol-4-ylimino]-cyclohexa-2,5-dien-1-one
Wiley ID 1668879