| SpectraBase Compound ID | 5YH76LjCakk |
|---|---|
| InChI | InChI=1S/C9H5N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H |
| InChIKey | IYXVSRXFGYDNEV-UHFFFAOYSA-N |
| Mol Weight | 127.15 g/mol |
| Molecular Formula | C9H5N |
| Exact Mass | 127.042199 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | KAfRrdWbvZL |
|---|---|
| Name | 3-Phenyl-2-propynenitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 127.042199165 u |
| Formula | C9H5N |
| InChI | InChI=1S/C9H5N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H |
| InChIKey | IYXVSRXFGYDNEV-UHFFFAOYSA-N |
| Molecular Weight | 127.146 g/mol |
| SMILES | C(#N)C#CC1=CC=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.939864 |