| SpectraBase Compound ID | E2dMaeiAO7Q |
|---|---|
| InChI | InChI=1S/C12H9NO6/c14-9(15)5-8(12(18)19)13-10(16)6-3-1-2-4-7(6)11(13)17/h1-4,8H,5H2,(H,14,15)(H,18,19) |
| InChIKey | JHEGVHCZUULIPW-UHFFFAOYSA-N |
| Mol Weight | 263.2 g/mol |
| Molecular Formula | C12H9NO6 |
| Exact Mass | 263.042987 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 4qKgtwXVb93 |
|---|---|
| Name | Phthaloylaspartic acid |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 263.042987008 u |
| Formula | C12H9NO6 |
| InChI | InChI=1S/C12H9NO6/c14-9(15)5-8(12(18)19)13-10(16)6-3-1-2-4-7(6)11(13)17/h1-4,8H,5H2,(H,14,15)(H,18,19) |
| InChIKey | JHEGVHCZUULIPW-UHFFFAOYSA-N |
| SMILES | C1=CC=CC2=C1C(=O)N(C2=O)C(CC(O)=O)C(=O)O |