CID 151166

Lumiracoxib

Structural Information

Molecular Formula

C₁₅H₁₃ClFNO₂

SMILES

CC1=CC(=C(C=C1)NC2=C(C=CC=C2Cl)F)CC(=O)O

InChI

InChI=1S/C15H13ClFNO2/c1-9-5-6-13(10(7-9)8-14(19)20)18-15-11(16)3-2-4-12(15)17/h2-7,18H,8H2,1H3,(H,19,20)

InChIKey

KHPKQFYUPIUARC-UHFFFAOYSA-N

Compound name

2-[2-(2-chloro-6-fluoroanilino)-5-methylphenyl]acetic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 315
References: 31443
Patents: 293.0619 Da
Monoisotopic Mass: 4.2
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]+	294.06918	162.7
[M+Na]+	316.05112	172.1
[M-H]-	292.05462	167.4
[M+NH4]+	311.09572	178.5
[M+K]+	332.02506	165.9
[M+H-H2O]+	276.05916	155.6
[M+HCOO]-	338.06010	180.3
[M+CH3COO]-	352.07575	202.6
[M+Na-2H]-	314.03657	165.0
[M]+	293.06135	164.0
[M]-	293.06245	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe