| SpectraBase Compound ID | 5jD3y1Ol7wC |
|---|---|
| InChI | InChI=1S/C13H9F7O4/c1-6(21)7-3-4-8(23-2)9(5-7)24-10(22)11(14,15)12(16,17)13(18,19)20/h3-5H,1-2H3 |
| InChIKey | QGOVCQLLEFRRRN-UHFFFAOYSA-N |
| Mol Weight | 362.2 g/mol |
| Molecular Formula | C13H9F7O4 |
| Exact Mass | 362.038906 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 2ROJwSr1Pnd |
|---|---|
| Name | Acetoisovanillone, heptafluorobutyrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 362.038905907 u |
| Formula | C13H9F7O4 |
| InChI | InChI=1S/C13H9F7O4/c1-6(21)7-3-4-8(23-2)9(5-7)24-10(22)11(14,15)12(16,17)13(18,19)20/h3-5H,1-2H3 |
| InChIKey | QGOVCQLLEFRRRN-UHFFFAOYSA-N |
| Molecular Weight | 362.200 g/mol |
| SMILES | C(C)(=O)C1=CC(OC(=O)C(C(C(F)(F)F)(F)F)(F)F)=C(C=C1)OC |