| SpectraBase Compound ID | CkqUVrhHVDT |
|---|---|
| InChI | InChI=1S/C17H12O4/c1-20-17-14(15(18)11-7-3-2-4-8-11)12-9-5-6-10-13(12)16(19)21-17/h2-10H,1H3 |
| InChIKey | MDAYITJBLXWAHK-UHFFFAOYSA-N |
| Mol Weight | 280.28 g/mol |
| Molecular Formula | C17H12O4 |
| Exact Mass | 280.073559 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | HrgVE9YgLcC |
|---|---|
| Name | 4-Benzoyl-3-methoxyisocoumarin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 280.073558862 u |
| Formula | C17H12O4 |
| InChI | InChI=1S/C17H12O4/c1-20-17-14(15(18)11-7-3-2-4-8-11)12-9-5-6-10-13(12)16(19)21-17/h2-10H,1H3 |
| InChIKey | MDAYITJBLXWAHK-UHFFFAOYSA-N |
| SMILES | C12=C(C(OC(=C2C(=O)C2=CC=CC=C2)OC)=O)C=CC=C1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.862569 |