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	152.6
[M+Na]+	268.95988	162.7
[M+NH4]+	264.00448	161.3
[M+K]+	284.93382	151.7
[M-H]-	244.96338	152.4
[M+Na-2H]-	266.94533	154.3
[M]+	245.97011	155.3
[M]-	245.97121	155.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.