| SpectraBase Compound ID | IbwDOVntzC7 |
|---|---|
| InChI | InChI=1S/C12H9NO2/c1-7-3-4-9-8(2)10(6-13)12(14)15-11(9)5-7/h3-5H,1-2H3 |
| InChIKey | FZGHMDGFNLQOOG-UHFFFAOYSA-N |
| Mol Weight | 199.21 g/mol |
| Molecular Formula | C12H9NO2 |
| Exact Mass | 199.063329 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | FT82s59I1FG |
|---|---|
| Name | 3-Cyano-4,7-dimethylcoumarin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 199.063328532 u |
| Formula | C12H9NO2 |
| InChI | InChI=1S/C12H9NO2/c1-7-3-4-9-8(2)10(6-13)12(14)15-11(9)5-7/h3-5H,1-2H3 |
| InChIKey | FZGHMDGFNLQOOG-UHFFFAOYSA-N |
| Molecular Weight | 199.209 g/mol |
| SMILES | C1(=CC=C2C(=C1)OC(=O)C(=C2C)C#N)C |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.889622 |