| SpectraBase Compound ID | NJQri1qOIC |
|---|---|
| InChI | InChI=1S/C12H13NOS/c13-10-11-6-2-3-7-12(11)15-9-5-1-4-8-14/h2-3,6-8H,1,4-5,9H2 |
| InChIKey | MDMMJPKPMJTFSZ-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 | CImPTjoF0XK |
|---|---|
| Name | 2-(4'-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/c13-10-11-6-2-3-7-12(11)15-9-5-1-4-8-14/h2-3,6-8H,1,4-5,9H2 |
| InChIKey | MDMMJPKPMJTFSZ-UHFFFAOYSA-N |
| Molecular Weight | 219.302 g/mol |
| SMILES | C(#N)C1=C(SCCCCC=O)C=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.822958 |