| SpectraBase Compound ID | BGwpnBmleV7 |
|---|---|
| InChI | InChI=1S/C12H13NO5/c1-7(14)13-9-4-5-10(12(16)17-3)11(6-9)18-8(2)15/h4-6H,1-3H3,(H,13,14) |
| InChIKey | STQLRWBYYGWCCY-UHFFFAOYSA-N |
| Mol Weight | 251.24 g/mol |
| Molecular Formula | C12H13NO5 |
| Exact Mass | 251.079373 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | CzNEdZ9I3lO |
|---|---|
| Name | Mesalazine ME2AC @P608 |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 251.079372518 u |
| Formula | C12H13NO5 |
| InChI | InChI=1S/C12H13NO5/c1-7(14)13-9-4-5-10(12(16)17-3)11(6-9)18-8(2)15/h4-6H,1-3H3,(H,13,14) |
| InChIKey | STQLRWBYYGWCCY-UHFFFAOYSA-N |
| Molecular Weight | 251.238 g/mol |
| SMILES | C1(=C(C=C(NC(=O)C)C=C1)OC(=O)C)C(=O)OC |