CID 213053

Cimicoxib

Structural Information

Molecular Formula
C16H13ClFN3O3S
SMILES
COC1=C(C=C(C=C1)C2=C(N=CN2C3=CC=C(C=C3)S(=O)(=O)N)Cl)F
InChI
InChI=1S/C16H13ClFN3O3S/c1-24-14-7-2-10(8-13(14)18)15-16(17)20-9-21(15)11-3-5-12(6-4-11)25(19,22)23/h2-9H,1H3,(H2,19,22,23)
InChIKey
KYXDNECMRLFQMZ-UHFFFAOYSA-N
Compound name
4-[4-chloro-5-(3-fluoro-4-methoxyphenyl)imidazol-1-yl]benzenesulfonamide
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

22
References

1363
Patents

381.035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.04228 184.9
[M+Na]+ 404.02422 198.4
[M+NH4]+ 399.06882 190.9
[M+K]+ 419.99816 192.0
[M-H]- 380.02772 187.6
[M+Na-2H]- 402.00967 192.2
[M]+ 381.03445 188.2
[M]- 381.03555 188.2
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