| SpectraBase Compound ID | GUcFS7IvUX4 |
|---|---|
| InChI | InChI=1S/C12H9NO/c13-10-12-8-4-3-7-11(12)6-2-1-5-9-14/h3-4,7-9H,1,5H2 |
| InChIKey | COURRCBWNGONRM-UHFFFAOYSA-N |
| Mol Weight | 183.21 g/mol |
| Molecular Formula | C12H9NO |
| Exact Mass | 183.068414 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4et3SbipjrU |
|---|---|
| Name | 2-(5-Oxopent-1-yn-1-yl)benzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 183.068413913 u |
| Formula | C12H9NO |
| InChI | InChI=1S/C12H9NO/c13-10-12-8-4-3-7-11(12)6-2-1-5-9-14/h3-4,7-9H,1,5H2 |
| InChIKey | COURRCBWNGONRM-UHFFFAOYSA-N |
| Molecular Weight | 183.210 g/mol |
| SMILES | C(C=1C(=CC=CC1)C#CCCC=O)#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.885737 |