CID 355643

Nsc609695

Structural Information

Molecular Formula

C₆H₁₂Cl₂O₂S₂

SMILES

C(CSS(=O)(=O)CCCCl)CCl

InChI

InChI=1S/C6H12Cl2O2S2/c7-3-1-5-11-12(9,10)6-2-4-8/h1-6H2

InChIKey

YCHXMSKECUPYAH-UHFFFAOYSA-N

Compound name

1-chloro-3-(3-chloropropylsulfonylsulfanyl)propane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.96558 Da
Monoisotopic Mass: 1.9
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]+	250.97286	146.9
[M+Na]+	272.95480	155.0
[M-H]-	248.95830	147.2
[M+NH4]+	267.99940	166.0
[M+K]+	288.92874	149.2
[M+H-H2O]+	232.96284	144.2
[M+HCOO]-	294.96378	149.4
[M+CH3COO]-	308.97943	187.0
[M+Na-2H]-	270.94025	147.6
[M]+	249.96503	153.6
[M]-	249.96613	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.