| SpectraBase Compound ID | Ju2v4puy9qG |
|---|---|
| InChI | InChI=1S/C13H7F5O5/c1-21-8-4-6-2-3-10(19)22-7(6)5-9(8)23-11(20)12(14,15)13(16,17)18/h2-5H,1H3 |
| InChIKey | SZAQXVKWHIHWAK-UHFFFAOYSA-N |
| Mol Weight | 338.19 g/mol |
| Molecular Formula | C13H7F5O5 |
| Exact Mass | 338.021364 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2JkilttAYmR |
|---|---|
| Name | Scopoletin, o-pentafluoropropionyl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 338.021364135 u |
| Formula | C13H7F5O5 |
| InChI | InChI=1S/C13H7F5O5/c1-21-8-4-6-2-3-10(19)22-7(6)5-9(8)23-11(20)12(14,15)13(16,17)18/h2-5H,1H3 |
| InChIKey | SZAQXVKWHIHWAK-UHFFFAOYSA-N |
| Molecular Weight | 338.186 g/mol |
| SMILES | C12=CC(OC)=C(C=C2OC(C=C1)=O)OC(C(C(F)(F)F)(F)F)=O |