| SpectraBase Compound ID | GKKxdbJsRDA |
|---|---|
| InChI | InChI=1S/C12H13NOS/c1-10(9-14)6-7-15-12-5-3-2-4-11(12)8-13/h2-5,9-10H,6-7H2,1H3 |
| InChIKey | VWKLLRJXUDLICC-UHFFFAOYSA-N |
| Mol Weight | 219.3 g/mol |
| Molecular Formula | C12H13NOS |
| Exact Mass | 219.071785 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9rPKtPehn1F |
|---|---|
| Name | 2-(2'-Formylbutylthio)-benzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 219.071785216 u |
| Formula | C12H13NOS |
| InChI | InChI=1S/C12H13NOS/c1-10(9-14)6-7-15-12-5-3-2-4-11(12)8-13/h2-5,9-10H,6-7H2,1H3 |
| InChIKey | VWKLLRJXUDLICC-UHFFFAOYSA-N |
| Molecular Weight | 219.302 g/mol |
| SMILES | C(#N)C1=C(SCCC(C=O)C)C=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.930885 |