| SpectraBase Compound ID | FR8Q54Ff2hq |
|---|---|
| InChI | InChI=1S/C13H13N/c1-11(2)6-5-9-12-7-3-4-8-13(12)10-14/h3-4,7-8,11H,6H2,1-2H3 |
| InChIKey | MDWGYNFLBGJUIJ-UHFFFAOYSA-N |
| Mol Weight | 183.25 g/mol |
| Molecular Formula | C13H13N |
| Exact Mass | 183.104799 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 8OSpB13eCfE |
|---|---|
| Name | 2-(4-Methylpent-1-ynyl)benzonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 183.104799423 u |
| Formula | C13H13N |
| InChI | InChI=1S/C13H13N/c1-11(2)6-5-9-12-7-3-4-8-13(12)10-14/h3-4,7-8,11H,6H2,1-2H3 |
| InChIKey | MDWGYNFLBGJUIJ-UHFFFAOYSA-N |
| Molecular Weight | 183.254 g/mol |
| SMILES | C(#CC=1C(C#N)=CC=CC1)CC(C)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.851371 |