| SpectraBase Spectrum ID |
EwOLLcFIJOe |
| Name |
Celecoxib, N,N-dipropyl- |
| Comments |
Computed using HOSE algorithm |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
465.169782750 u |
| Formula |
C23H26F3N3O2S |
| InChI |
InChI=1S/C23H26F3N3O2S/c1-4-14-28(15-5-2)32(30,31)20-12-10-19(11-13-20)29-21(16-22(27-29)23(24,25)26)18-8-6-17(3)7-9-18/h6-13,16H,4-5,14-15H2,1-3H3 |
| InChIKey |
VGAWCGWWDPQEDZ-UHFFFAOYSA-N |
| Molecular Weight |
465.535 g/mol |
| SMILES |
C=1(C=C(C2=CC=C(C=C2)C)N(N1)C1=CC=C(C=C1)S(N(CCC)CCC)(=O)=O)C(F)(F)F |
