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
5
Annotation Hits

66
References

9943
Patents

397.0708 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.078076 186.8
[M+Na]+ 420.060018 197.4
[M-H]- 396.063524 191.2
[M+NH4]+ 415.104623 197.1
[M+K]+ 436.033958 191.0
[M+H-H2O]+ 380.068060 175.6
[M+HCOO]- 442.069001 200.2
[M+CH3COO]- 456.084651 220.0
[M+Na-2H]- 418.045466 184.9
[M]+ 397.07025142 187.5
[M]- 397.07134858 187.5
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