SpectraBase Compound ID | 8p17e2Jlayl |
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InChI | InChI=1S/C11H14OS/c1-9(13-2)11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
InChIKey | CDZADZHIWVWNRB-UHFFFAOYSA-N |
Mol Weight | 194.29 g/mol |
Molecular Formula | C11H14OS |
Exact Mass | 194.076536 g/mol |
SpectraBase Spectrum ID | 97Qr5916YHM |
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Name | 3-(Methylthio)-1-phenyl-2-butanone |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 194.076536244 u |
Formula | C11H14OS |
InChI | InChI=1S/C11H14OS/c1-9(13-2)11(12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3 |
InChIKey | CDZADZHIWVWNRB-UHFFFAOYSA-N |
Molecular Weight | 194.292 g/mol |
SMILES | C(CC=1C=CC=CC1)(=O)C(SC)C |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.93695 |