CID 294495

1-(acetylmercapto)-2,2-dichloroethane

Structural Information

Molecular Formula

C₄H₆Cl₂OS

SMILES

CC(=O)SCC(Cl)Cl

InChI

InChI=1S/C4H6Cl2OS/c1-3(7)8-2-4(5)6/h4H,2H2,1H3

InChIKey

CUGMQUOPCTUFLD-UHFFFAOYSA-N

Compound name

S-(2,2-dichloroethyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 171.95164 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]+	172.95892	127.4
[M+Na]+	194.94086	136.1
[M-H]-	170.94436	128.1
[M+NH4]+	189.98546	149.6
[M+K]+	210.91480	132.7
[M+H-H2O]+	154.94890	125.4
[M+HCOO]-	216.94984	135.4
[M+CH3COO]-	230.96549	176.0
[M+Na-2H]-	192.92631	128.8
[M]+	171.95109	131.8
[M]-	171.95219	131.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.