CID 12010

Diethyl dithiol oxalate

Structural Information

Molecular Formula

C₆H₁₀O₂S₂

SMILES

CCOC(=S)C(=S)OCC

InChI

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

InChIKey

VZPUGKMESHWUPK-UHFFFAOYSA-N

Compound name

1-O,2-O-diethyl ethanebis(thioate)

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 178.01222 Da
Monoisotopic Mass: 2.3
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	135.5
[M+Na]+	201.00144	142.5
[M-H]-	177.00494	135.8
[M+NH4]+	196.04604	156.1
[M+K]+	216.97538	140.1
[M+H-H2O]+	161.00948	130.3
[M+HCOO]-	223.01042	146.5
[M+CH3COO]-	237.02607	177.9
[M+Na-2H]-	198.98689	134.4
[M]+	178.01167	139.3
[M]-	178.01277	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe