CID 91749

Quinmerac

Structural Information

Molecular Formula

C₁₁H₈ClNO₂

SMILES

CC1=CC2=C(C(=C(C=C2)Cl)C(=O)O)N=C1

InChI

InChI=1S/C11H8ClNO2/c1-6-4-7-2-3-8(12)9(11(14)15)10(7)13-5-6/h2-5H,1H3,(H,14,15)

InChIKey

ALZOLUNSQWINIR-UHFFFAOYSA-N

Compound name

7-chloro-3-methylquinoline-8-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 7
References: 25534
Patents: 221.02435 Da
Monoisotopic Mass: 2.7
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]+	222.031626	142.3
[M+Na]+	244.013568	153.4
[M-H]-	220.017074	144.9
[M+NH4]+	239.058173	161.1
[M+K]+	259.987508	148.4
[M+H-H2O]+	204.021610	136.9
[M+HCOO]-	266.022551	158.4
[M+CH3COO]-	280.038201	186.2
[M+Na-2H]-	241.999016	148.6
[M]+	221.02380142	145.2
[M]-	221.02489858	145.2

Literature stripe

literature stripe

Patent stripe

patents stripe