![alanine, N-[(1E)-1-methyl-3-oxo-1-butenyl]-](/api/spectrum/8bszWBSLpSs/structure.png?h=300&w=458 "alanine, N-[(1E)-1-methyl-3-oxo-1-butenyl]-")
| SpectraBase Compound ID | I5igS08dCuK |
|---|---|
| InChI | InChI=1S/C8H13NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h4,7,9H,1-3H3,(H,11,12)/b5-4+ |
| InChIKey | MDFSMLVYMGRDQL-SNAWJCMRSA-N |
| Mol Weight | 171.2 g/mol |
| Molecular Formula | C8H13NO3 |
| Exact Mass | 171.089543 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8bszWBSLpSs |
|---|---|
| Name | Alanine, N-[(1E)-1-methyl-3-oxo-1-butenyl]- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 171.089543280 u |
| Formula | C8H13NO3 |
| InChI | InChI=1S/C8H13NO3/c1-5(4-6(2)10)9-7(3)8(11)12/h4,7,9H,1-3H3,(H,11,12)/b5-4+ |
| InChIKey | MDFSMLVYMGRDQL-SNAWJCMRSA-N |
| Molecular Weight | 171.196 g/mol |
| SMILES | N(\C(=C\C(=O)C)C)C(C(=O)O)C |