| SpectraBase Compound ID | CjrRb82RdIi |
|---|---|
| InChI | InChI=1S/C13H18F3N3O3/c1-3-4-5-22-11(20)10(18-12(21)13(14,15)16)6-9-7-17-8-19(9)2/h7-8,10H,3-6H2,1-2H3,(H,18,21) |
| InChIKey | KIKYVMJQDKMUOZ-UHFFFAOYSA-N |
| Mol Weight | 321.3 g/mol |
| Molecular Formula | C13H18F3N3O3 |
| Exact Mass | 321.130026 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | LkO63nDDRGM |
|---|---|
| Name | 1-Methylhistidine, N-trifluoroacetyl-, N-butyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 321.130025938 u |
| Formula | C13H18F3N3O3 |
| InChI | InChI=1S/C13H18F3N3O3/c1-3-4-5-22-11(20)10(18-12(21)13(14,15)16)6-9-7-17-8-19(9)2/h7-8,10H,3-6H2,1-2H3,(H,18,21) |
| InChIKey | KIKYVMJQDKMUOZ-UHFFFAOYSA-N |
| Molecular Weight | 321.300 g/mol |
| SMILES | CN1C(=CN=C1)CC(C(OCCCC)=O)NC(C(F)(F)F)=O |