| SpectraBase Compound ID | CeqmUdEPMHd |
|---|---|
| InChI | InChI=1S/C14H7F7O5/c1-24-8-4-6-2-3-10(22)25-7(6)5-9(8)26-11(23)12(15,16)13(17,18)14(19,20)21/h2-5H,1H3 |
| InChIKey | CMDJHAUPXYOUNX-UHFFFAOYSA-N |
| Mol Weight | 388.19 g/mol |
| Molecular Formula | C14H7F7O5 |
| Exact Mass | 388.01817 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 9QCRnSF1z4N |
|---|---|
| Name | Scopoletin, o-heptafluorobutyryl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 388.018170461 u |
| Formula | C14H7F7O5 |
| InChI | InChI=1S/C14H7F7O5/c1-24-8-4-6-2-3-10(22)25-7(6)5-9(8)26-11(23)12(15,16)13(17,18)14(19,20)21/h2-5H,1H3 |
| InChIKey | CMDJHAUPXYOUNX-UHFFFAOYSA-N |
| Molecular Weight | 388.194 g/mol |
| SMILES | C12=CC(OC)=C(C=C2OC(C=C1)=O)OC(=O)C(C(C(F)(F)F)(F)F)(F)F |