| SpectraBase Compound ID | FGvtm98kR3q |
|---|---|
| InChI | InChI=1S/C15H12O5/c1-8(2)15(17)20-14-12-10(5-6-18-12)7-9-3-4-11(16)19-13(9)14/h3-8H,1-2H3 |
| InChIKey | HGCQMGAGWUNXRN-UHFFFAOYSA-N |
| Mol Weight | 272.26 g/mol |
| Molecular Formula | C15H12O5 |
| Exact Mass | 272.068473 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4IvYIovVoC2 |
|---|---|
| Name | Xanthotoxol, 2-methylpropionate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 272.068473481 u |
| Formula | C15H12O5 |
| InChI | InChI=1S/C15H12O5/c1-8(2)15(17)20-14-12-10(5-6-18-12)7-9-3-4-11(16)19-13(9)14/h3-8H,1-2H3 |
| InChIKey | HGCQMGAGWUNXRN-UHFFFAOYSA-N |
| SMILES | C1(OC(C(C)C)=O)=C2C(=CC3=C1OC=C3)C=CC(O2)=O |