CID 13120903

2-hydroxy-4-methanesulfinylbutanoic acid

Structural Information

Molecular Formula

C₅H₁₀O₄S

SMILES

CS(=O)CCC(C(=O)O)O

InChI

InChI=1S/C5H10O4S/c1-10(9)3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)

InChIKey

OUSAZIQLZZRKJT-UHFFFAOYSA-N

Compound name

2-hydroxy-4-methylsulfinylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 166.02998 Da
Monoisotopic Mass: -1.4
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]+	167.037256	132.8
[M+Na]+	189.019198	138.9
[M-H]-	165.022704	130.4
[M+NH4]+	184.063803	152.0
[M+K]+	204.993138	137.9
[M+H-H2O]+	149.027240	128.2
[M+HCOO]-	211.028181	146.5
[M+CH3COO]-	225.043831	171.7
[M+Na-2H]-	187.004646	132.4
[M]+	166.02943142	134.3
[M]-	166.03052858	134.3

Literature stripe

literature stripe

Patent stripe

patents stripe