| SpectraBase Compound ID | BsPZx4Ejyc1 |
|---|---|
| InChI | InChI=1S/C12H13N/c1-2-6-11(9-10-13)12-7-4-3-5-8-12/h3-5,7-9H,2,6H2,1H3/b11-9+ |
| InChIKey | KEEJRSXKKOSXFI-PKNBQFBNSA-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 | G9MOD4RxX28 |
|---|---|
| Name | (E)-3-Phenylhex-2-enenitrile |
| 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/c1-2-6-11(9-10-13)12-7-4-3-5-8-12/h3-5,7-9H,2,6H2,1H3/b11-9+ |
| InChIKey | KEEJRSXKKOSXFI-PKNBQFBNSA-N |
| Molecular Weight | 171.243 g/mol |
| SMILES | C1=CC=CC(\C(=C\C#N)CCC)=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.945955 |