| SpectraBase Compound ID | 6OIoTu4xp4p |
|---|---|
| InChI | InChI=1S/C12H7F3O5/c1-18-8-4-6-2-3-10(16)19-7(6)5-9(8)20-11(17)12(13,14)15/h2-5H,1H3 |
| InChIKey | XHIACJDQFMGLNV-UHFFFAOYSA-N |
| Mol Weight | 288.18 g/mol |
| Molecular Formula | C12H7F3O5 |
| Exact Mass | 288.024558 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Du3TYrsS8tR |
|---|---|
| Name | Scopoletin, o-trifluoroacetyl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 288.024557809 u |
| Formula | C12H7F3O5 |
| InChI | InChI=1S/C12H7F3O5/c1-18-8-4-6-2-3-10(16)19-7(6)5-9(8)20-11(17)12(13,14)15/h2-5H,1H3 |
| InChIKey | XHIACJDQFMGLNV-UHFFFAOYSA-N |
| Molecular Weight | 288.178 g/mol |
| SMILES | C12=CC(OC)=C(C=C2OC(C=C1)=O)OC(C(F)(F)F)=O |