| SpectraBase Compound ID | JZlxRLc4NQE |
|---|---|
| InChI | InChI=1S/C16H21NO3/c1-11(2)10-20-16(19)8-7-15(18)17-14-6-5-12(3)9-13(14)4/h5-9,11H,10H2,1-4H3,(H,17,18)/b8-7+ |
| InChIKey | KCODSHLDOGSCLF-BQYQJAHWSA-N |
| Mol Weight | 275.35 g/mol |
| Molecular Formula | C16H21NO3 |
| Exact Mass | 275.152144 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | Drd4zI99u0J |
|---|---|
| Name | Fumaric acid, monoamide, N-(2,4-dimethylphenyl)-, isobutyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 275.152143537 u |
| Formula | C16H21NO3 |
| InChI | InChI=1S/C16H21NO3/c1-11(2)10-20-16(19)8-7-15(18)17-14-6-5-12(3)9-13(14)4/h5-9,11H,10H2,1-4H3,(H,17,18)/b8-7+ |
| InChIKey | KCODSHLDOGSCLF-BQYQJAHWSA-N |
| Molecular Weight | 275.348 g/mol |
| SMILES | CC(C)COC(\C=C\C(NC1=CC=C(C=C1C)C)=O)=O |