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

6
Annotation Hits: 22
References: 1364
Patents: 381.035 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	382.04228	184.6
[M+Na]+	404.02422	196.6
[M-H]-	380.02772	191.8
[M+NH4]+	399.06882	196.8
[M+K]+	419.99816	189.5
[M+H-H2O]+	364.03226	175.8
[M+HCOO]-	426.03320	196.8
[M+CH3COO]-	440.04885	214.5
[M+Na-2H]-	402.00967	184.6
[M]+	381.03445	189.6
[M]-	381.03555	189.6

Literature stripe

literature stripe

Patent stripe

patents stripe