CID 85798858

3-(acetylthio)-2-(mercaptomethyl)propanoic acid

Structural Information

Molecular Formula

C₆H₁₀O₃S₂

SMILES

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

InChI

InChI=1S/C6H10O3S2/c1-4(7)11-3-5(2-10)6(8)9/h5,10H,2-3H2,1H3,(H,8,9)

InChIKey

PXKKBEIPDBKGPW-UHFFFAOYSA-N

Compound name

2-(acetylsulfanylmethyl)-3-sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 1
Patents: 194.00714 Da
Monoisotopic Mass: 0.5
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]+	195.01442	139.1
[M+Na]+	216.99636	144.9
[M-H]-	192.99986	137.7
[M+NH4]+	212.04096	157.9
[M+K]+	232.97030	142.4
[M+H-H2O]+	177.00440	133.9
[M+HCOO]-	239.00534	147.7
[M+CH3COO]-	253.02099	179.4
[M+Na-2H]-	214.98181	136.7
[M]+	194.00659	142.0
[M]-	194.00769	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe