| SpectraBase Compound ID | 8HXF6ps2a0A |
|---|---|
| InChI | InChI=1S/C9H6O5/c10-5-3-9(13)14-8-2-7(12)6(11)1-4(5)8/h1-3,10-12H |
| InChIKey | FNYQCLTWIHHCQV-UHFFFAOYSA-N |
| Mol Weight | 194.14 g/mol |
| Molecular Formula | C9H6O5 |
| Exact Mass | 194.021523 g/mol |
Vapor Phase (Gas) Infrared Spectrum
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| SpectraBase Spectrum ID | 9ctDV04xINv |
|---|---|
| Name | Esculetin |
| Comments | Computed using SmartSpectra Model v1.42 |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 194.021523288 u |
| Formula | C9H6O5 |
| InChI | InChI=1S/C9H6O5/c10-5-3-9(13)14-8-2-7(12)6(11)1-4(5)8/h1-3,10-12H |
| InChIKey | FNYQCLTWIHHCQV-UHFFFAOYSA-N |
| Molecular Weight | 194.142 g/mol |
| SMILES | C=12C(C(=CC(O2)=O)O)=CC(=C(C1)O)O |
| Spectrum/Structure Validation Score (Vapor Phase IR) | 0.958861 |