CID 3035668

7-chlorothiokynurenic acid

Structural Information

Molecular Formula

C₁₀H₆ClNO₂S

SMILES

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

InChI

InChI=1S/C10H6ClNO2S/c11-5-1-2-6-7(3-5)12-8(10(13)14)4-9(6)15/h1-4H,(H,12,15)(H,13,14)

InChIKey

KSCOHHUVHWAXLK-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 10
References: 142
Patents: 238.98077 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]+	239.988046	143.2
[M+Na]+	261.969988	154.4
[M-H]-	237.973494	144.7
[M+NH4]+	257.014593	161.1
[M+K]+	277.943928	147.6
[M+H-H2O]+	221.978030	138.9
[M+HCOO]-	283.978971	153.1
[M+CH3COO]-	297.994621	155.6
[M+Na-2H]-	259.955436	146.9
[M]+	238.98022142	145.5
[M]-	238.98131858	145.5

Literature stripe

literature stripe

Patent stripe

patents stripe