SpectraBase Compound ID | LsZqf7YZ48m |
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InChI | InChI=1S/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2 |
InChIKey | WBXJZTLPEMITJL-UHFFFAOYSA-N |
Mol Weight | 199.2 g/mol |
Molecular Formula | C8H6FNO2S |
Exact Mass | 199.010328 g/mol |
SpectraBase Spectrum ID | A5eHUhOU4Mv |
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Name | ((4-Fluorophenyl)sulfonyl)acetonitrile |
Comments | Computed using SmartSpectra Model v1.42 |
Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
Exact Mass | 199.010327772 u |
Formula | C8H6FNO2S |
InChI | InChI=1S/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2 |
InChIKey | WBXJZTLPEMITJL-UHFFFAOYSA-N |
Molecular Weight | 199.199 g/mol |
SMILES | C(S(C1=CC=C(C=C1)F)(=O)=O)C#N |
Spectrum/Structure Validation Score (Vapor Phase IR) | 0.870612 |