| SpectraBase Compound ID | BcOaroWYqpN |
|---|---|
| InChI | InChI=1S/C8H6FNS/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3 |
| InChIKey | HWQXMSAUWJPXGJ-UHFFFAOYSA-N |
| Mol Weight | 167.2 g/mol |
| Molecular Formula | C8H6FNS |
| Exact Mass | 167.020499 g/mol |
Raman Spectrum
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| SpectraBase Spectrum ID | CUhboFmcgi4 |
|---|---|
| Name | Isothiocyanic acid, 3-fluoro-p-tolyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 167.020498534 u |
| Formula | C8H6FNS |
| InChI | InChI=1S/C8H6FNS/c1-6-2-3-7(10-5-11)4-8(6)9/h2-4H,1H3 |
| InChIKey | HWQXMSAUWJPXGJ-UHFFFAOYSA-N |
| Molecular Weight | 167.201 g/mol |
| SMILES | C1=C(C=CC(=C1F)C)N=C=S |
| Spectrum/Structure Validation Score (Raman) | 0.722912 |