CID 2662

Celecoxib

Structural Information

Molecular Formula
C17H14F3N3O2S
SMILES
CC1=CC=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C17H14F3N3O2S/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)22-23(15)13-6-8-14(9-7-13)26(21,24)25/h2-10H,1H3,(H2,21,24,25)
InChIKey
RZEKVGVHFLEQIL-UHFFFAOYSA-N
Compound name
4-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

7671
References

92164
Patents

381.0759 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.08318 186.2
[M+Na]+ 404.06512 195.6
[M+NH4]+ 399.10972 190.0
[M+K]+ 420.03906 190.7
[M-H]- 380.06862 185.2
[M+Na-2H]- 402.05057 191.6
[M]+ 381.07535 187.4
[M]- 381.07645 187.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe