CID 11545682

2,5-dimethyl celecoxib

Structural Information

Molecular Formula
C18H16F3N3O2S
SMILES
CC1=CC(=C(C=C1)C)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C18H16F3N3O2S/c1-11-3-4-12(2)15(9-11)16-10-17(18(19,20)21)23-24(16)13-5-7-14(8-6-13)27(22,25)26/h3-10H,1-2H3,(H2,22,25,26)
InChIKey
NTFOSUUWGCDXEF-UHFFFAOYSA-N
Compound name
4-[5-(2,5-dimethylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

46
References

430
Patents

395.09152 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.09880 191.8
[M+Na]+ 418.08074 201.2
[M+NH4]+ 413.12534 195.4
[M+K]+ 434.05468 196.3
[M-H]- 394.08424 190.7
[M+Na-2H]- 416.06619 196.6
[M]+ 395.09097 193.0
[M]- 395.09207 193.0
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