| SpectraBase Compound ID | 5egZN3pAe8l |
|---|---|
| InChI | InChI=1S/C12H9F5O4/c1-6(18)7-3-4-8(20-2)9(5-7)21-10(19)11(13,14)12(15,16)17/h3-5H,1-2H3 |
| InChIKey | GBXAQSCJWIQLKD-UHFFFAOYSA-N |
| Mol Weight | 312.19 g/mol |
| Molecular Formula | C12H9F5O4 |
| Exact Mass | 312.0421 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4fmBIUSUtA1 |
|---|---|
| Name | Acetoisovanillone, pentafluoropropionate |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 312.042099581 u |
| Formula | C12H9F5O4 |
| InChI | InChI=1S/C12H9F5O4/c1-6(18)7-3-4-8(20-2)9(5-7)21-10(19)11(13,14)12(15,16)17/h3-5H,1-2H3 |
| InChIKey | GBXAQSCJWIQLKD-UHFFFAOYSA-N |
| Molecular Weight | 312.192 g/mol |
| SMILES | C(C)(=O)C1=CC(OC(C(C(F)(F)F)(F)F)=O)=C(C=C1)OC |