| SpectraBase Compound ID | 5ElOa0oacDU |
|---|---|
| InChI | InChI=1S/C19H18F3N3O2S/c1-13-4-6-14(7-5-13)17-12-18(19(20,21)22)23-25(17)15-8-10-16(11-9-15)28(26,27)24(2)3/h4-12H,1-3H3 |
| InChIKey | MOLXVQXSHVPSPI-UHFFFAOYSA-N |
| Mol Weight | 409.43 g/mol |
| Molecular Formula | C19H18F3N3O2S |
| Exact Mass | 409.107182 g/mol |
13C Nuclear Magnetic Resonance (NMR) Chemical Shifts
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| SpectraBase Spectrum ID | JCcqGzy3kHw |
|---|---|
| Name | Celecoxib, N,N-dimethyl- |
| Comments | Computed using HOSE algorithm |
| Copyright | Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass | 409.107182493 u |
| Formula | C19H18F3N3O2S |
| InChI | InChI=1S/C19H18F3N3O2S/c1-13-4-6-14(7-5-13)17-12-18(19(20,21)22)23-25(17)15-8-10-16(11-9-15)28(26,27)24(2)3/h4-12H,1-3H3 |
| InChIKey | MOLXVQXSHVPSPI-UHFFFAOYSA-N |
| Molecular Weight | 409.427 g/mol |
| SMILES | C=1(C=C(C2=CC=C(C=C2)C)N(N1)C1=CC=C(C=C1)S(N(C)C)(=O)=O)C(F)(F)F |