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3-(Benzylthio)propionic acid
SpectraBase Compound ID 2N5XWC9K7nX
InChI InChI=1S/C10H12O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
InChIKey NDBNSZKHDMXOJE-UHFFFAOYSA-N
Mol Weight 196.26 g/mol
Molecular Formula C10H12O2S
Exact Mass 196.055801 g/mol
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Raman Spectrum

Raman Spectrum

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SpectraBase Spectrum ID ALaMDSh6pQF
Name 3-(Benzylthio)propionic acid
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 196.055800798 u
Formula C10H12O2S
InChI InChI=1S/C10H12O2S/c11-10(12)6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)
InChIKey NDBNSZKHDMXOJE-UHFFFAOYSA-N
Molecular Weight 196.264 g/mol
SMILES OC(CCSCC1=CC=CC=C1)=O
Spectrum/Structure Validation Score (Raman) 0.950218
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