| SpectraBase Compound ID | 3TUFw8ipSpr |
|---|---|
| InChI | InChI=1S/C11H7F5O4/c1-19-8-4-6(5-17)2-3-7(8)20-9(18)10(12,13)11(14,15)16/h2-5H,1H3 |
| InChIKey | TWLVCWDHNWXSQR-UHFFFAOYSA-N |
| Mol Weight | 298.17 g/mol |
| Molecular Formula | C11H7F5O4 |
| Exact Mass | 298.02645 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CxVlbjiZPpV |
|---|---|
| Name | Vanillin, pentafluoropropionate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 298.026449516 u |
| Formula | C11H7F5O4 |
| InChI | InChI=1S/C11H7F5O4/c1-19-8-4-6(5-17)2-3-7(8)20-9(18)10(12,13)11(14,15)16/h2-5H,1H3 |
| InChIKey | TWLVCWDHNWXSQR-UHFFFAOYSA-N |
| Molecular Weight | 298.165 g/mol |
| SMILES | C1=CC(C=O)=CC(=C1OC(C(C(F)(F)F)(F)F)=O)OC |