| SpectraBase Compound ID | 8D0rgW6qowX |
|---|---|
| InChI | InChI=1S/C18H16O5/c1-11(19)10-13(14-8-5-9-22-14)16-17(21-2)12-6-3-4-7-15(12)23-18(16)20/h3-9,13H,10H2,1-2H3 |
| InChIKey | BXXZYHDGKRNNTH-UHFFFAOYSA-N |
| Mol Weight | 312.32 g/mol |
| Molecular Formula | C18H16O5 |
| Exact Mass | 312.099774 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JpZc0SRM2rs |
|---|---|
| Name | Coumafuryl me I |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.099773610 u |
| Formula | C18H16O5 |
| InChI | InChI=1S/C18H16O5/c1-11(19)10-13(14-8-5-9-22-14)16-17(21-2)12-6-3-4-7-15(12)23-18(16)20/h3-9,13H,10H2,1-2H3 |
| InChIKey | BXXZYHDGKRNNTH-UHFFFAOYSA-N |
| SMILES | C1(=C(C=2C(OC1=O)=CC=CC2)OC)C(C=1OC=CC1)CC(=O)C |