CID 10976063

49762-80-3

Structural Information

Molecular Formula

C₆H₁₀O₂S₂

SMILES

CCOC(=S)SCC(=O)C

InChI

InChI=1S/C6H10O2S2/c1-3-8-6(9)10-4-5(2)7/h3-4H2,1-2H3

InChIKey

OJAHPDLROSNWJQ-UHFFFAOYSA-N

Compound name

O-ethyl 2-oxopropylsulfanylmethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 178.01222 Da
Monoisotopic Mass: 1.8
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]+	179.01950	135.3
[M+Na]+	201.00144	142.2
[M-H]-	177.00494	135.6
[M+NH4]+	196.04604	155.9
[M+K]+	216.97538	139.9
[M+H-H2O]+	161.00948	130.1
[M+HCOO]-	223.01042	146.3
[M+CH3COO]-	237.02607	178.5
[M+Na-2H]-	198.98689	134.2
[M]+	178.01167	139.3
[M]-	178.01277	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe