CID 123619

Etoricoxib

Structural Information

Molecular Formula
C18H15ClN2O2S
SMILES
CC1=NC=C(C=C1)C2=C(C=C(C=N2)Cl)C3=CC=C(C=C3)S(=O)(=O)C
InChI
InChI=1S/C18H15ClN2O2S/c1-12-3-4-14(10-20-12)18-17(9-15(19)11-21-18)13-5-7-16(8-6-13)24(2,22)23/h3-11H,1-2H3
InChIKey
MNJVRJDLRVPLFE-UHFFFAOYSA-N
Compound name
5-chloro-2-(6-methyl-3-pyridinyl)-3-(4-methylsulfonylphenyl)pyridine
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

835
References

44352
Patents

358.0543 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.06158 181.0
[M+Na]+ 381.04352 192.4
[M-H]- 357.04702 189.1
[M+NH4]+ 376.08812 192.6
[M+K]+ 397.01746 184.8
[M+H-H2O]+ 341.05156 172.0
[M+HCOO]- 403.05250 192.2
[M+CH3COO]- 417.06815 192.1
[M+Na-2H]- 379.02897 184.0
[M]+ 358.05375 186.4
[M]- 358.05485 186.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.