| SpectraBase Compound ID | 9XffYq4Q3xN |
|---|---|
| InChI | InChI=1S/C22H21NO4/c1-15-18(14-22(25)27-3)19-13-17(26-2)10-11-20(19)23(15)21(24)12-9-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3/b12-9- |
| InChIKey | LOPDAOQSXOUCRE-XFXZXTDPSA-N |
| Mol Weight | 363.41 g/mol |
| Molecular Formula | C22H21NO4 |
| Exact Mass | 363.147058 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | 3I561rriDzG |
|---|---|
| Name | Cinmetacin, methyl ester |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 363.147058156 u |
| Formula | C22H21NO4 |
| InChI | InChI=1S/C22H21NO4/c1-15-18(14-22(25)27-3)19-13-17(26-2)10-11-20(19)23(15)21(24)12-9-16-7-5-4-6-8-16/h4-13H,14H2,1-3H3/b12-9- |
| InChIKey | LOPDAOQSXOUCRE-XFXZXTDPSA-N |
| Molecular Weight | 363.413 g/mol |
| SMILES | C12=CC(OC)=CC=C2N(C(=O)\C=C/C2=CC=CC=C2)C(=C1CC(=O)OC)C |