| SpectraBase Compound ID | 4q08V6h38Rk |
|---|---|
| InChI | InChI=1S/C10H13F3N2O6/c1-2-21-7(18)4-14-8(19)5(3-6(16)17)15-9(20)10(11,12)13/h5H,2-4H2,1H3,(H,14,19)(H,15,20)(H,16,17) |
| InChIKey | DBJWHJAXNHAXPD-UHFFFAOYSA-N |
| Mol Weight | 314.22 g/mol |
| Molecular Formula | C10H13F3N2O6 |
| Exact Mass | 314.072571 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 1RbOQo1jD4j |
|---|---|
| Name | N-tfa-Aspartic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 314.072570630 u |
| Formula | C10H13F3N2O6 |
| InChI | InChI=1S/C10H13F3N2O6/c1-2-21-7(18)4-14-8(19)5(3-6(16)17)15-9(20)10(11,12)13/h5H,2-4H2,1H3,(H,14,19)(H,15,20)(H,16,17) |
| InChIKey | DBJWHJAXNHAXPD-UHFFFAOYSA-N |
| Molecular Weight | 314.217 g/mol |
| SMILES | C(O)(CC(C(NCC(OCC)=O)=O)NC(C(F)(F)F)=O)=O |