| SpectraBase Compound ID | 50ADmaWaNw7 |
|---|---|
| InChI | InChI=1S/C9H7N/c1-8(7-10)9-5-3-2-4-6-9/h2-6H,1H2 |
| InChIKey | RLFXJQPKMZNLMP-UHFFFAOYSA-N |
| Mol Weight | 129.16 g/mol |
| Molecular Formula | C9H7N |
| Exact Mass | 129.057849 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 48Kn4QR0xmj |
|---|---|
| Name | Atroponitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 129.057849229 u |
| Formula | C9H7N |
| InChI | InChI=1S/C9H7N/c1-8(7-10)9-5-3-2-4-6-9/h2-6H,1H2 |
| InChIKey | RLFXJQPKMZNLMP-UHFFFAOYSA-N |
| Molecular Weight | 129.162 g/mol |
| SMILES | C=1C(=CC=CC1)C(=C)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.897443 |