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

23578
Patents

221.02435 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 222.03163 142.3
[M+Na]+ 244.01357 153.4
[M-H]- 220.01707 144.9
[M+NH4]+ 239.05817 161.1
[M+K]+ 259.98751 148.4
[M+H-H2O]+ 204.02161 136.9
[M+HCOO]- 266.02255 158.4
[M+CH3COO]- 280.03820 186.2
[M+Na-2H]- 241.99902 148.6
[M]+ 221.02380 145.2
[M]- 221.02490 145.2
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