| SpectraBase Compound ID | 3i7voyMZq4P |
|---|---|
| InChI | InChI=1S/C14H16F7NO4/c1-22-6-3-4-7(22)9(10(23)25-2)8(5-6)26-11(24)12(15,16)13(17,18)14(19,20)21/h6-9H,3-5H2,1-2H3 |
| InChIKey | CAINKCPJOQPJHV-UHFFFAOYSA-N |
| Mol Weight | 395.27 g/mol |
| Molecular Formula | C14H16F7NO4 |
| Exact Mass | 395.096755 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 7Iduv9Ln78l |
|---|---|
| Name | Cocaine-m/A (methylecgonine) hfb @P1423 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 395.096755136 u |
| Formula | C14H16F7NO4 |
| InChI | InChI=1S/C14H16F7NO4/c1-22-6-3-4-7(22)9(10(23)25-2)8(5-6)26-11(24)12(15,16)13(17,18)14(19,20)21/h6-9H,3-5H2,1-2H3 |
| InChIKey | CAINKCPJOQPJHV-UHFFFAOYSA-N |
| Molecular Weight | 395.274 g/mol |
| SMILES | C(C(C(OC1C(C2CCC(N2C)C1)C(=O)OC)=O)(F)F)(C(F)(F)F)(F)F |