| SpectraBase Compound ID | FTVmMAG5ZkI |
|---|---|
| InChI | InChI=1S/C12H17NO4/c1-7-9(5-4-6-10(14)17-3)8(2)13-11(7)12(15)16/h13H,4-6H2,1-3H3,(H,15,16) |
| InChIKey | DXCFIVFZRAJBRK-UHFFFAOYSA-N |
| Mol Weight | 239.27 g/mol |
| Molecular Formula | C12H17NO4 |
| Exact Mass | 239.115758 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3hYwJB3Ru1 |
|---|---|
| Name | 1H-Pyrrole-3-butanoic acid, 5-carboxy-2,4-dimethyl-, .alpha.-methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 239.115758027 u |
| Formula | C12H17NO4 |
| InChI | InChI=1S/C12H17NO4/c1-7-9(5-4-6-10(14)17-3)8(2)13-11(7)12(15)16/h13H,4-6H2,1-3H3,(H,15,16) |
| InChIKey | DXCFIVFZRAJBRK-UHFFFAOYSA-N |
| Molecular Weight | 239.271 g/mol |
| SMILES | C=1(NC(C)=C(C1C)CCCC(=O)OC)C(=O)O |