CID 11105524

17749-24-5

Structural Information

Molecular Formula

SMILES

CC(=O)CC(=S)SC

InChI

InChI=1S/C5H8OS2/c1-4(6)3-5(7)8-2/h3H2,1-2H3

InChIKey

HDDBIBXOQWQPNJ-UHFFFAOYSA-N

Compound name

methyl 3-oxobutanedithioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 148.00166 Da
Monoisotopic Mass: 1.1
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]+	149.008936	127.0
[M+Na]+	170.990878	134.4
[M-H]-	146.994384	127.5
[M+NH4]+	166.035483	148.7
[M+K]+	186.964818	132.0
[M+H-H2O]+	130.998920	122.2
[M+HCOO]-	192.999861	138.0
[M+CH3COO]-	207.015511	174.3
[M+Na-2H]-	168.976326	126.2
[M]+	148.00111142	129.3
[M]-	148.00220858	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe