CID 23424291

2-[(ethoxymethanethioyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula

C₆H₁₀O₃S₂

SMILES

CCOC(=S)SC(C)C(=O)O

InChI

InChI=1S/C6H10O3S2/c1-3-9-6(10)11-4(2)5(7)8/h4H,3H2,1-2H3,(H,7,8)

InChIKey

LWNPIVOFJQQAMH-UHFFFAOYSA-N

Compound name

2-ethoxycarbothioylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 194.00714 Da
Monoisotopic Mass: 2.0
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]+	195.01442	139.3
[M+Na]+	216.99636	145.1
[M-H]-	192.99986	137.9
[M+NH4]+	212.04096	158.2
[M+K]+	232.97030	142.7
[M+H-H2O]+	177.00440	134.1
[M+HCOO]-	239.00534	147.9
[M+CH3COO]-	253.02099	178.7
[M+Na-2H]-	214.98181	136.9
[M]+	194.00659	142.1
[M]-	194.00769	142.1

Literature stripe

literature stripe

Patent stripe

patents stripe