| SpectraBase Compound ID | LQTIlcdOUva |
|---|---|
| InChI | InChI=1S/C9H7F3OS/c1-14-7-4-2-3-6(5-7)8(13)9(10,11)12/h2-5H,1H3 |
| InChIKey | NAUFBIYCPREGRE-UHFFFAOYSA-N |
| Mol Weight | 220.21 g/mol |
| Molecular Formula | C9H7F3OS |
| Exact Mass | 220.016971 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 6zTPAL5Zksz |
|---|---|
| Name | 2,2,2-Trifluoro-1-(3-methylsulfanylphenyl)ethanone |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 220.016970507 u |
| Formula | C9H7F3OS |
| InChI | InChI=1S/C9H7F3OS/c1-14-7-4-2-3-6(5-7)8(13)9(10,11)12/h2-5H,1H3 |
| InChIKey | NAUFBIYCPREGRE-UHFFFAOYSA-N |
| Molecular Weight | 220.209 g/mol |
| SMILES | C(C(F)(F)F)(C=1C=C(C=CC1)SC)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.863599 |