![3-[3-(carboxymethyl)-1H-indol-2-yl]propanoic acid](/api/spectrum/8SIwXENzleo/structure.png?h=300&w=458 "3-[3-(carboxymethyl)-1H-indol-2-yl]propanoic acid")
| SpectraBase Compound ID | 9dPxsXtEtH9 |
|---|---|
| InChI | InChI=1S/C13H13NO4/c15-12(16)6-5-11-9(7-13(17)18)8-3-1-2-4-10(8)14-11/h1-4,14H,5-7H2,(H,15,16)(H,17,18) |
| InChIKey | IZRMXIIKIJPLGZ-UHFFFAOYSA-N |
| Mol Weight | 247.25 g/mol |
| Molecular Formula | C13H13NO4 |
| Exact Mass | 247.084458 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 8SIwXENzleo |
|---|---|
| Name | 3-[3-(Carboxymethyl)-1H-indol-2-yl]propanoic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 247.084457899 u |
| Formula | C13H13NO4 |
| InChI | InChI=1S/C13H13NO4/c15-12(16)6-5-11-9(7-13(17)18)8-3-1-2-4-10(8)14-11/h1-4,14H,5-7H2,(H,15,16)(H,17,18) |
| InChIKey | IZRMXIIKIJPLGZ-UHFFFAOYSA-N |
| Molecular Weight | 247.250 g/mol |
| SMILES | C1(=C(NC2=C1C=CC=C2)CCC(=O)O)CC(=O)O |