CID 11427

2-hydroxy-4-methylthiobutanoic acid

Structural Information

Molecular Formula

C₅H₁₀O₃S

SMILES

CSCCC(C(=O)O)O

InChI

InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

InChIKey

ONFOSYPQQXJWGS-UHFFFAOYSA-N

Compound name

2-hydroxy-4-methylsulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 193
References: 3582
Patents: 150.03506 Da
Monoisotopic Mass: 0.2
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]+	151.042336	130.5
[M+Na]+	173.024278	136.7
[M-H]-	149.027784	128.2
[M+NH4]+	168.068883	150.6
[M+K]+	188.998218	135.4
[M+H-H2O]+	133.032320	126.0
[M+HCOO]-	195.033261	144.9
[M+CH3COO]-	209.048911	169.5
[M+Na-2H]-	171.009726	131.2
[M]+	150.03451142	132.0
[M]-	150.03560858	132.0

Literature stripe

literature stripe

Patent stripe

patents stripe