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1,2-Cyclohexanedicarboxylic acid, 4-chloro-5-(phenylthio)-

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

1,2-Cyclohexanedicarboxylic acid, 4-chloro-5-(phenylthio)-
SpectraBase Compound ID 2TZfU4SpzNO
InChI InChI=1S/C14H15ClO4S/c15-11-6-9(13(16)17)10(14(18)19)7-12(11)20-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,16,17)(H,18,19)
InChIKey WGJNCUDPFJWBDC-UHFFFAOYSA-N
Mol Weight 314.78 g/mol
Molecular Formula C14H15ClO4S
Exact Mass 314.037958 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID Dn8vIVyRZa
Name 1,2-Cyclohexanedicarboxylic acid, 4-chloro-5-(phenylthio)-
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 314.037957833 u
Formula C14H15ClO4S
InChI InChI=1S/C14H15ClO4S/c15-11-6-9(13(16)17)10(14(18)19)7-12(11)20-8-4-2-1-3-5-8/h1-5,9-12H,6-7H2,(H,16,17)(H,18,19)
InChIKey WGJNCUDPFJWBDC-UHFFFAOYSA-N
Molecular Weight 314.783 g/mol
SMILES C1(C(CC(Cl)C(C1)SC1=CC=CC=C1)C(=O)O)C(=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.971634