CID 9908776

Hydroxy celecoxib

Structural Information

Molecular Formula
C17H14F3N3O3S
SMILES
C1=CC(=CC=C1CO)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)(F)F
InChI
InChI=1S/C17H14F3N3O3S/c18-17(19,20)16-9-15(12-3-1-11(10-24)2-4-12)23(22-16)13-5-7-14(8-6-13)27(21,25)26/h1-9,24H,10H2,(H2,21,25,26)
InChIKey
ICRSYPPLGADZKA-UHFFFAOYSA-N
Compound name
4-[5-[4-(hydroxymethyl)phenyl]-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

5
References

59
Patents

397.0708 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07808 188.3
[M+Na]+ 420.06002 196.7
[M+NH4]+ 415.10462 191.3
[M+K]+ 436.03396 192.8
[M-H]- 396.06352 186.4
[M+Na-2H]- 418.04547 192.9
[M]+ 397.07025 189.0
[M]- 397.07135 189.0
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