CID 753840

2-[(4-methylquinolin-2-yl)sulfanyl]acetic acid

Structural Information

Molecular Formula

C₁₂H₁₁NO₂S

SMILES

CC1=CC(=NC2=CC=CC=C12)SCC(=O)O

InChI

InChI=1S/C12H11NO2S/c1-8-6-11(16-7-12(14)15)13-10-5-3-2-4-9(8)10/h2-6H,7H2,1H3,(H,14,15)

InChIKey

LYRXFOXCAABCMR-UHFFFAOYSA-N

Compound name

2-(4-methylquinolin-2-yl)sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 4
Patents: 233.05106 Da
Monoisotopic Mass: 3.0
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]+	234.058336	147.9
[M+Na]+	256.040278	157.0
[M-H]-	232.043784	150.2
[M+NH4]+	251.084883	165.7
[M+K]+	272.014218	152.6
[M+H-H2O]+	216.048320	141.6
[M+HCOO]-	278.049261	163.1
[M+CH3COO]-	292.064911	187.9
[M+Na-2H]-	254.025726	152.1
[M]+	233.05051142	151.0
[M]-	233.05160858	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe