| SpectraBase Compound ID | CDGqHeKvwVv |
|---|---|
| InChI | InChI=1S/C11H7NO2/c1-7-2-3-10-8(4-7)5-9(6-12)11(13)14-10/h2-5H,1H3 |
| InChIKey | SVMDZCFBKFOYNP-UHFFFAOYSA-N |
| Mol Weight | 185.18 g/mol |
| Molecular Formula | C11H7NO2 |
| Exact Mass | 185.047678 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | GCxdhw72Whe |
|---|---|
| Name | Coumarin-3-carbonitrile, 6-methyl- |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 185.047678467 u |
| Formula | C11H7NO2 |
| InChI | InChI=1S/C11H7NO2/c1-7-2-3-10-8(4-7)5-9(6-12)11(13)14-10/h2-5H,1H3 |
| InChIKey | SVMDZCFBKFOYNP-UHFFFAOYSA-N |
| Molecular Weight | 185.182 g/mol |
| SMILES | C=1(C(OC=2C(C1)=CC(C)=CC2)=O)C#N |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.964561 |