| SpectraBase Compound ID | 40CVZiTphDL |
|---|---|
| InChI | InChI=1S/C12H13NO/c13-10-6-2-5-9-12(14)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9H2 |
| InChIKey | PKUPJRIDMQLMOC-UHFFFAOYSA-N |
| Mol Weight | 187.24 g/mol |
| Molecular Formula | C12H13NO |
| Exact Mass | 187.099714 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GQd0xFg2nCY |
|---|---|
| Name | 6-oxo-6-Phenylhexanenitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 187.099714042 u |
| Formula | C12H13NO |
| InChI | InChI=1S/C12H13NO/c13-10-6-2-5-9-12(14)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9H2 |
| InChIKey | PKUPJRIDMQLMOC-UHFFFAOYSA-N |
| Molecular Weight | 187.242 g/mol |
| SMILES | C1(=CC=CC=C1)C(=O)CCCCC#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.833001 |