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
9
Annotation Hits

7710
References

118800
Patents

381.0759 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.083176 185.1
[M+Na]+ 404.065118 196.0
[M-H]- 380.068624 189.4
[M+NH4]+ 399.109723 196.3
[M+K]+ 420.039058 189.0
[M+H-H2O]+ 364.073160 174.3
[M+HCOO]- 426.074101 197.8
[M+CH3COO]- 440.089751 215.6
[M+Na-2H]- 402.050566 185.6
[M]+ 381.07535142 183.9
[M]- 381.07644858 183.9
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