| SpectraBase Compound ID | HIZJz7C9W7I |
|---|---|
| InChI | InChI=1S/C13H15NO2/c1-2-3-4-9-16-13(15)12-7-5-11(10-14)6-8-12/h5-8H,2-4,9H2,1H3 |
| InChIKey | PSHNNCVKUDBIDE-UHFFFAOYSA-N |
| Mol Weight | 217.27 g/mol |
| Molecular Formula | C13H15NO2 |
| Exact Mass | 217.110279 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 5vjZgb4K7Cz |
|---|---|
| Name | 4-Cyanobenzoic acid, pentyl ester |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 217.110278725 u |
| Formula | C13H15NO2 |
| InChI | InChI=1S/C13H15NO2/c1-2-3-4-9-16-13(15)12-7-5-11(10-14)6-8-12/h5-8H,2-4,9H2,1H3 |
| InChIKey | PSHNNCVKUDBIDE-UHFFFAOYSA-N |
| Molecular Weight | 217.268 g/mol |
| SMILES | C1=C(C=CC(=C1)C(OCCCCC)=O)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.822432 |