| SpectraBase Compound ID | EMpMceoDajx |
|---|---|
| InChI | InChI=1S/C9H7NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2 |
| InChIKey | JGSRMKGBXNXODT-UHFFFAOYSA-N |
| Mol Weight | 161.16 g/mol |
| Molecular Formula | C9H7NO2 |
| Exact Mass | 161.047678 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | An5gd30xrYr |
|---|---|
| Name | 2,3-Dihydro-1,4-benzodioxine-6-carbonitrile |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 161.047678467 u |
| Formula | C9H7NO2 |
| InChI | InChI=1S/C9H7NO2/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5H,3-4H2 |
| InChIKey | JGSRMKGBXNXODT-UHFFFAOYSA-N |
| Molecular Weight | 161.160 g/mol |
| SMILES | C1=C2C(OCCO2)=CC(=C1)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.966906 |