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(empty object) |
SpectraBase Compound ID | 2N5XWC9K7nX |
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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 |
SpectraBase Spectrum ID | ALaMDSh6pQF |
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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 |