| SpectraBase Compound ID | 1ZaI46dDGFm |
|---|---|
| InChI | InChI=1S/C18H20F6N2O5/c1-10(2)25-8-13(31-16(29)18(22,23)24)9-30-12-5-3-11(4-6-12)7-14(27)26-15(28)17(19,20)21/h3-6,10,13,25H,7-9H2,1-2H3,(H,26,27,28) |
| InChIKey | QLPZQXUFZJIOAS-UHFFFAOYSA-N |
| Mol Weight | 458.36 g/mol |
| Molecular Formula | C18H20F6N2O5 |
| Exact Mass | 458.127641 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | IBAyLnGc6QB |
|---|---|
| Name | N,o-bis(Trifluoroacetyl)atenolol |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 458.127640725 u |
| Formula | C18H20F6N2O5 |
| InChI | InChI=1S/C18H20F6N2O5/c1-10(2)25-8-13(31-16(29)18(22,23)24)9-30-12-5-3-11(4-6-12)7-14(27)26-15(28)17(19,20)21/h3-6,10,13,25H,7-9H2,1-2H3,(H,26,27,28) |
| InChIKey | QLPZQXUFZJIOAS-UHFFFAOYSA-N |
| Molecular Weight | 458.357 g/mol |
| SMILES | C(C(NC(=O)CC=1C=CC(OCC(OC(C(F)(F)F)=O)CNC(C)C)=CC1)=O)(F)(F)F |