CID 207914

31172-00-6

Structural Information

Molecular Formula

C₄H₇ClOS₂

SMILES

CC(=O)SSCCCl

InChI

InChI=1S/C4H7ClOS2/c1-4(6)8-7-3-2-5/h2-3H2,1H3

InChIKey

ZUUYJRVRXHTUJS-UHFFFAOYSA-N

Compound name

S-(2-chloroethylsulfanyl) ethanethioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 169.96269 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]+	170.96997	128.0
[M+Na]+	192.95191	136.3
[M-H]-	168.95541	128.8
[M+NH4]+	187.99651	149.9
[M+K]+	208.92585	132.6
[M+H-H2O]+	152.95995	124.5
[M+HCOO]-	214.96089	135.8
[M+CH3COO]-	228.97654	175.3
[M+Na-2H]-	190.93736	128.4
[M]+	169.96214	132.7
[M]-	169.96324	132.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.