| SpectraBase Compound ID | 4110PjqI1Fe |
|---|---|
| InChI | InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11) |
| InChIKey | PJRBPKOOGLKPFB-UHFFFAOYSA-N |
| Mol Weight | 179.19 g/mol |
| Molecular Formula | C8H5NO2S |
| Exact Mass | 179.0041 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | IfAf47yB1Zn |
|---|---|
| Name | Benzoic acid, 3-isothiocyanato- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 179.004099577 u |
| Formula | C8H5NO2S |
| InChI | InChI=1S/C8H5NO2S/c10-8(11)6-2-1-3-7(4-6)9-5-12/h1-4H,(H,10,11) |
| InChIKey | PJRBPKOOGLKPFB-UHFFFAOYSA-N |
| Molecular Weight | 179.193 g/mol |
| SMILES | C1=C(C=CC=C1C(O)=O)N=C=S |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.987524 |