CID 56960912

Cavosonstat

Structural Information

Molecular Formula

C₁₆H₁₀ClNO₃

SMILES

C1=CC(=C(C=C1C(=O)O)Cl)C2=NC3=C(C=C2)C=C(C=C3)O

InChI

InChI=1S/C16H10ClNO3/c17-13-8-10(16(20)21)1-4-12(13)15-5-2-9-7-11(19)3-6-14(9)18-15/h1-8,19H,(H,20,21)

InChIKey

BXSZILNGNMDGSL-UHFFFAOYSA-N

Compound name

3-chloro-4-(6-hydroxyquinolin-2-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 325
Patents: 299.0349 Da
Monoisotopic Mass: 3.7
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]+	300.042176	163.2
[M+Na]+	322.024118	173.7
[M-H]-	298.027624	167.6
[M+NH4]+	317.068723	177.7
[M+K]+	337.998058	167.1
[M+H-H2O]+	282.032160	156.2
[M+HCOO]-	344.033101	177.6
[M+CH3COO]-	358.048751	174.8
[M+Na-2H]-	320.009566	168.2
[M]+	299.03435142	165.5
[M]-	299.03544858	165.5

Literature stripe

literature stripe

Patent stripe

patents stripe