| SpectraBase Compound ID | 6LsKMqQT1gH |
|---|---|
| InChI | InChI=1S/C12H13N/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-7,12H,1,8H2,2H3 |
| InChIKey | GQFRLTAMOZSGLP-UHFFFAOYSA-N |
| Mol Weight | 171.24 g/mol |
| Molecular Formula | C12H13N |
| Exact Mass | 171.104799 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 4NcOJhkBhJA |
|---|---|
| Name | 4-Methyl-2-phenyl-4-pentenenitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 171.104799423 u |
| Formula | C12H13N |
| InChI | InChI=1S/C12H13N/c1-10(2)8-12(9-13)11-6-4-3-5-7-11/h3-7,12H,1,8H2,2H3 |
| InChIKey | GQFRLTAMOZSGLP-UHFFFAOYSA-N |
| Molecular Weight | 171.243 g/mol |
| SMILES | C(#N)C(CC(=C)C)C=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.946331 |