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Acetic acid, [(4-cyano-3-phenyl-5-isothiazolyl)thio]-
SpectraBase Compound ID 8nQU08WWmtp
InChI InChI=1S/C12H8N2O2S2/c13-6-9-11(8-4-2-1-3-5-8)14-18-12(9)17-7-10(15)16/h1-5H,7H2,(H,15,16)
InChIKey VUUZGGBGUBSACX-UHFFFAOYSA-N
Mol Weight 276.33 g/mol
Molecular Formula C12H8N2O2S2
Exact Mass 276.00272 g/mol

Mass Spectrum (GC)

Mass Spectrum (GC)

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SpectraBase Spectrum ID CXXdWs2buxM
Name Acetic acid, [(4-cyano-3-phenyl-5-isothiazolyl)thio]-
CAS Registry Number 126938-68-9
Copyright Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved.
Formula C12H8N2O2S2
InChI InChI=1S/C12H8N2O2S2/c13-6-9-11(8-4-2-1-3-5-8)14-18-12(9)17-7-10(15)16/h1-5H,7H2,(H,15,16)
InChIKey VUUZGGBGUBSACX-UHFFFAOYSA-N
Molecular Weight 276.328 g/mol
SMILES OC(CSc1c(c(ns1)-c1ccccc1)C#N)=O
SPLASH splash10-0040-2590000000-f6ac9c6e5d8b3117a927
Source of Spectrum B-42-1298-2
Synonyms 2-(4-Cyano-3-phenylisothiazol-5-ylthio)acetic acid [(4-cyano-3-phenyl-5-isothiazolyl)sulfanyl]acetic acid
Wiley ID 1279595