CID 214496

Tl 654

Structural Information

Molecular Formula

C₇H₁₂Cl₂OS₂

SMILES

C(CCl)SCC(=O)CSCCCl

InChI

InChI=1S/C7H12Cl2OS2/c8-1-3-11-5-7(10)6-12-4-2-9/h1-6H2

InChIKey

IEFHROKJDKCZSB-UHFFFAOYSA-N

Compound name

1,3-bis(2-chloroethylsulfanyl)propan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 245.97066 Da
Monoisotopic Mass: 2.5
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]+	246.97794	145.1
[M+Na]+	268.95988	152.2
[M-H]-	244.96338	145.0
[M+NH4]+	264.00448	164.3
[M+K]+	284.93382	146.4
[M+H-H2O]+	228.96792	142.2
[M+HCOO]-	290.96886	147.3
[M+CH3COO]-	304.98451	189.3
[M+Na-2H]-	266.94533	143.8
[M]+	245.97011	151.5
[M]-	245.97121	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.