| SpectraBase Compound ID | HXXjiGZYTDY |
|---|---|
| InChI | InChI=1S/C11H11N/c1-9-5-3-4-6-11(9)10(2)7-8-12/h3-7H,1-2H3/b10-7+ |
| InChIKey | BNKVXBPBWMBCJT-JXMROGBWSA-N |
| Mol Weight | 157.22 g/mol |
| Molecular Formula | C11H11N |
| Exact Mass | 157.089149 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | Ch5Wrl0v4Tq |
|---|---|
| Name | (E)-3-(o-Tolyl)but-2-enenitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 157.089149358 u |
| Formula | C11H11N |
| InChI | InChI=1S/C11H11N/c1-9-5-3-4-6-11(9)10(2)7-8-12/h3-7H,1-2H3/b10-7+ |
| InChIKey | BNKVXBPBWMBCJT-JXMROGBWSA-N |
| Molecular Weight | 157.216 g/mol |
| SMILES | C=1C(=C(\C(=C\C#N)C)C=CC1)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.85972 |