| SpectraBase Compound ID | EN2uMXfnjnc |
|---|---|
| InChI | InChI=1S/C12H7F7O4/c1-22-8-4-6(5-20)2-3-7(8)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3 |
| InChIKey | GJEXMEDKOQTZTK-UHFFFAOYSA-N |
| Mol Weight | 348.17 g/mol |
| Molecular Formula | C12H7F7O4 |
| Exact Mass | 348.023256 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | HJrupkfZ2on |
|---|---|
| Name | Vanillin, heptafluorobutyrate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 348.023255842 u |
| Formula | C12H7F7O4 |
| InChI | InChI=1S/C12H7F7O4/c1-22-8-4-6(5-20)2-3-7(8)23-9(21)10(13,14)11(15,16)12(17,18)19/h2-5H,1H3 |
| InChIKey | GJEXMEDKOQTZTK-UHFFFAOYSA-N |
| Molecular Weight | 348.173 g/mol |
| SMILES | C1=CC(C=O)=CC(=C1OC(=O)C(C(C(F)(F)F)(F)F)(F)F)OC |