CID 18731932

3-methanesulfinyl-2-methylpropanoic acid

Structural Information

Molecular Formula

C₅H₁₀O₃S

SMILES

CC(CS(=O)C)C(=O)O

InChI

InChI=1S/C5H10O3S/c1-4(5(6)7)3-9(2)8/h4H,3H2,1-2H3,(H,6,7)

InChIKey

GMUYWEFEKTWXQE-UHFFFAOYSA-N

Compound name

2-methyl-3-methylsulfinylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 150.03506 Da
Monoisotopic Mass: -0.6
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	129.0
[M+Na]+	173.024278	135.7
[M-H]-	149.027784	128.3
[M+NH4]+	168.068883	149.8
[M+K]+	188.998218	135.3
[M+H-H2O]+	133.032320	124.5
[M+HCOO]-	195.033261	144.1
[M+CH3COO]-	209.048911	172.2
[M+Na-2H]-	171.009726	129.1
[M]+	150.03451142	131.1
[M]-	150.03560858	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe