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2-[3-(Carboxymethylsulfanyl)propylsulfanyl]acetic acid

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

2-[3-(Carboxymethylsulfanyl)propylsulfanyl]acetic acid
SpectraBase Compound ID 793mxWzhmiw
InChI InChI=1S/C7H12O4S2/c8-6(9)4-12-2-1-3-13-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKey QFEGZYANALYACQ-UHFFFAOYSA-N
Mol Weight 224.29 g/mol
Molecular Formula C7H12O4S2
Exact Mass 224.017701 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID EfPD74VoRsP
Name 2-[3-(Carboxymethylsulfanyl)propylsulfanyl]acetic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 224.017701210 u
Formula C7H12O4S2
InChI InChI=1S/C7H12O4S2/c8-6(9)4-12-2-1-3-13-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKey QFEGZYANALYACQ-UHFFFAOYSA-N
Molecular Weight 224.289 g/mol
SMILES C(=O)(O)CSCCCSCC(=O)O
Spectrum/Structure Validation Score (Vapor Phase IR) 0.968418