CID 1779

5,7-dichlorokynurenic acid

Structural Information

Molecular Formula

C₁₀H₅Cl₂NO₃

SMILES

C1=C(C=C(C2=C1NC(=CC2=O)C(=O)O)Cl)Cl

InChI

InChI=1S/C10H5Cl2NO3/c11-4-1-5(12)9-6(2-4)13-7(10(15)16)3-8(9)14/h1-3H,(H,13,14)(H,15,16)

InChIKey

BGKFPRIGXAVYNX-UHFFFAOYSA-N

Compound name

5,7-dichloro-4-oxo-1H-quinoline-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 156
References: 1511
Patents: 256.96466 Da
Monoisotopic Mass: 2.5
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]+	257.97194	144.5
[M+Na]+	279.95388	156.9
[M-H]-	255.95738	145.6
[M+NH4]+	274.99848	161.8
[M+K]+	295.92782	150.3
[M+H-H2O]+	239.96192	140.6
[M+HCOO]-	301.96286	154.8
[M+CH3COO]-	315.97851	188.1
[M+Na-2H]-	277.93933	149.6
[M]+	256.96411	147.6
[M]-	256.96521	147.6

Literature stripe

literature stripe

Patent stripe

patents stripe