CID 3058754

Deracoxib

Structural Information

Molecular Formula
C17H14F3N3O3S
SMILES
COC1=C(C=C(C=C1)C2=CC(=NN2C3=CC=C(C=C3)S(=O)(=O)N)C(F)F)F
InChI
InChI=1S/C17H14F3N3O3S/c1-26-16-7-2-10(8-13(16)18)15-9-14(17(19)20)22-23(15)11-3-5-12(6-4-11)27(21,24)25/h2-9,17H,1H3,(H2,21,24,25)
InChIKey
WAZQAZKAZLXFMK-UHFFFAOYSA-N
Compound name
4-[3-(difluoromethyl)-5-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

66
References

9670
Patents

397.0708 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.07808 188.5
[M+Na]+ 420.06002 197.7
[M+NH4]+ 415.10462 191.8
[M+K]+ 436.03396 193.2
[M-H]- 396.06352 187.4
[M+Na-2H]- 418.04547 193.1
[M]+ 397.07025 189.5
[M]- 397.07135 189.5
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