| SpectraBase Compound ID | Ap9ZRIJ22ZN |
|---|---|
| InChI | InChI=1S/C16H14O5/c1-16(2,3)15(18)21-14-12-10(6-7-19-12)8-9-4-5-11(17)20-13(9)14/h4-8H,1-3H3 |
| InChIKey | IAKLCFCUOADKQL-UHFFFAOYSA-N |
| Mol Weight | 286.28 g/mol |
| Molecular Formula | C16H14O5 |
| Exact Mass | 286.084124 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | FAqA80EJIAw |
|---|---|
| Name | Xanthotoxol, trimethylacetate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 286.084123546 u |
| Formula | C16H14O5 |
| InChI | InChI=1S/C16H14O5/c1-16(2,3)15(18)21-14-12-10(6-7-19-12)8-9-4-5-11(17)20-13(9)14/h4-8H,1-3H3 |
| InChIKey | IAKLCFCUOADKQL-UHFFFAOYSA-N |
| SMILES | C1(OC(C(C)(C)C)=O)=C2C(=CC3=C1OC=C3)C=CC(O2)=O |