SpectraBase Compound ID | 4KGC4TjEsWf |
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InChI | InChI=1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2 |
InChIKey | CQIQWIMXCPTQPJ-UHFFFAOYSA-N |
Mol Weight | 192.2 g/mol |
Molecular Formula | C8H7F3S |
Exact Mass | 192.022056 g/mol |
SpectraBase Spectrum ID | F6G1QOCyJBj |
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Name | m-Trifluoromethylbenzyl mercaptan |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 192.022055888 u |
Formula | C8H7F3S |
InChI | InChI=1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2 |
InChIKey | CQIQWIMXCPTQPJ-UHFFFAOYSA-N |
Molecular Weight | 192.199 g/mol |
SMILES | C1=C(C=C(C=C1)C(F)(F)F)CS |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.893472 |