| SpectraBase Compound ID | 6q2YJzpV26C |
|---|---|
| InChI | InChI=1S/C13H21NO4/c1-4-11(15)18-10-7-8-5-6-9(14(8)2)12(10)13(16)17-3/h8-10,12H,4-7H2,1-3H3/t8-,9+,10-,12+/m0/s1 |
| InChIKey | UXYJUSKBVTXLNE-MIZYBKAJSA-N |
| Mol Weight | 255.31 g/mol |
| Molecular Formula | C13H21NO4 |
| Exact Mass | 255.147058 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | AWKEgZhkrAx |
|---|---|
| Name | Propionylecgonine methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 255.147058156 u |
| Formula | C13H21NO4 |
| InChI | InChI=1S/C13H21NO4/c1-4-11(15)18-10-7-8-5-6-9(14(8)2)12(10)13(16)17-3/h8-10,12H,4-7H2,1-3H3/t8-,9+,10-,12+/m0/s1 |
| InChIKey | UXYJUSKBVTXLNE-MIZYBKAJSA-N |
| Molecular Weight | 255.314 g/mol |
| SMILES | [C@]12(N([C@](C[C@@]([C@@]2(C(OC)=O)[H])(OC(=O)CC)[H])(CC1)[H])C)[H] |