| SpectraBase Compound ID | GxslbCXKEQx |
|---|---|
| InChI | InChI=1S/C6H5NOS/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) |
| InChIKey | OWDHSOUPMJJTFN-UHFFFAOYSA-N |
| Mol Weight | 139.17 g/mol |
| Molecular Formula | C6H5NOS |
| Exact Mass | 139.009185 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 68XITVpIeGU |
|---|---|
| Name | Thionicotinic acid |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 139.009184958 u |
| Formula | C6H5NOS |
| InChI | InChI=1S/C6H5NOS/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9) |
| InChIKey | OWDHSOUPMJJTFN-UHFFFAOYSA-N |
| SMILES | C1(=CN=CC=C1)C(S)=O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.912417 |