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

44737
Patents

358.0543 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.061576 181.0
[M+Na]+ 381.043518 192.4
[M-H]- 357.047024 189.1
[M+NH4]+ 376.088123 192.6
[M+K]+ 397.017458 184.8
[M+H-H2O]+ 341.051560 172.0
[M+HCOO]- 403.052501 192.2
[M+CH3COO]- 417.068151 192.1
[M+Na-2H]- 379.028966 184.0
[M]+ 358.05375142 186.4
[M]- 358.05484858 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

literature stripe

Patent stripe

patents stripe