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4-Mercaptobenzoic acid, S-methoxycarbonyl-, methyl ester

View entire compound with spectra: 1 FTIR

4-Mercaptobenzoic acid, S-methoxycarbonyl-, methyl ester
SpectraBase Compound ID Jgull4mMyhP
InChI InChI=1S/C10H10O4S/c1-13-9(11)7-3-5-8(6-4-7)15-10(12)14-2/h3-6H,1-2H3
InChIKey QPLMNXSMUWIYIN-UHFFFAOYSA-N
Mol Weight 226.25 g/mol
Molecular Formula C10H10O4S
Exact Mass 226.02998 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 5VGaVG2Bk6N
Name 4-Mercaptobenzoic acid, S-methoxycarbonyl-, methyl ester
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 226.029979972 u
Formula C10H10O4S
InChI InChI=1S/C10H10O4S/c1-13-9(11)7-3-5-8(6-4-7)15-10(12)14-2/h3-6H,1-2H3
InChIKey QPLMNXSMUWIYIN-UHFFFAOYSA-N
Molecular Weight 226.246 g/mol
SMILES C1=CC(=CC=C1C(=O)OC)SC(OC)=O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.949735