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3-[[3'-Carboxybenzyl)thio]methyl]benzoic Acid

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

3-[[3'-Carboxybenzyl)thio]methyl]benzoic Acid
SpectraBase Compound ID DQBd97p5RFj
InChI InChI=1S/C16H14O4S/c17-15(18)13-5-1-3-11(7-13)9-21-10-12-4-2-6-14(8-12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKey SLGFGDGPGUCEQB-UHFFFAOYSA-N
Mol Weight 302.34 g/mol
Molecular Formula C16H14O4S
Exact Mass 302.06128 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 3Fd4Q2U53za
Name 3-[[(3'-carboxybenzyl)-thio]-methyl]-benzoic-acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 302.061280101 u
Formula C16H14O4S
InChI InChI=1S/C16H14O4S/c17-15(18)13-5-1-3-11(7-13)9-21-10-12-4-2-6-14(8-12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
InChIKey SLGFGDGPGUCEQB-UHFFFAOYSA-N
Molecular Weight 302.344 g/mol
SMILES C(SCC1=CC=CC(C(=O)O)=C1)C=1C=CC=C(C1)C(=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.961513