CID 123149

2168-84-5

Structural Information

Molecular Formula

C₃H₆S₂

SMILES

CC(=S)SC

InChI

InChI=1S/C3H6S2/c1-3(4)5-2/h1-2H3

InChIKey

PFWSEYMNCOMKDX-UHFFFAOYSA-N

Compound name

methyl ethanedithioate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 671
Patents: 105.99109 Da
Monoisotopic Mass: 1.3
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]+	106.998366	115.1
[M+Na]+	128.980308	123.6
[M-H]-	104.983814	116.1
[M+NH4]+	124.024913	138.8
[M+K]+	144.954248	121.5
[M+H-H2O]+	88.988350	110.8
[M+HCOO]-	150.989291	127.3
[M+CH3COO]-	165.004941	166.7
[M+Na-2H]-	126.965756	116.2
[M]+	105.99054142	116.5
[M]-	105.99163858	116.5

Literature stripe

literature stripe

Patent stripe

patents stripe