| SpectraBase Compound ID | Hs2D6Nf1kYy |
|---|---|
| InChI | InChI=1S/C13H9F5O4/c1-21-10-7-8(3-2-6-19)4-5-9(10)22-11(20)12(14,15)13(16,17)18/h2-7H,1H3/b3-2+ |
| InChIKey | XCZNLKXXQMYHMG-NSCUHMNNSA-N |
| Mol Weight | 324.2 g/mol |
| Molecular Formula | C13H9F5O4 |
| Exact Mass | 324.0421 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7l9sFZiK7YB |
|---|---|
| Name | Coniferyl aldehyde, pentafluoropropionate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 324.042099581 u |
| Formula | C13H9F5O4 |
| InChI | InChI=1S/C13H9F5O4/c1-21-10-7-8(3-2-6-19)4-5-9(10)22-11(20)12(14,15)13(16,17)18/h2-7H,1H3/b3-2+ |
| InChIKey | XCZNLKXXQMYHMG-NSCUHMNNSA-N |
| Molecular Weight | 324.203 g/mol |
| SMILES | C1(=CC(=C(C=C1)OC(C(C(F)(F)F)(F)F)=O)OC)\C=C\C=O |