CID 1884

7-chlorokynurenic acid

Structural Information

Molecular Formula

C₁₀H₆ClNO₃

SMILES

C1=CC2=C(C=C1Cl)NC(=CC2=O)C(=O)O

InChI

InChI=1S/C10H6ClNO3/c11-5-1-2-6-7(3-5)12-8(10(14)15)4-9(6)13/h1-4H,(H,12,13)(H,14,15)

InChIKey

UAWVRVFHMOSAPU-UHFFFAOYSA-N

Compound name

7-chloro-4-oxo-1H-quinoline-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 250
References: 1584
Patents: 223.00362 Da
Monoisotopic Mass: 1.9
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]+	224.01090	141.4
[M+Na]+	245.99284	156.2
[M+NH4]+	241.03744	149.2
[M+K]+	261.96678	150.1
[M-H]-	221.99634	142.1
[M+Na-2H]-	243.97829	147.4
[M]+	223.00307	143.9
[M]-	223.00417	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe