CID 3048384

Tl 258

Structural Information

Molecular Formula

C₇H₁₃Cl₃S₂

SMILES

C(CCl)SCC(CSCCCl)Cl

InChI

InChI=1S/C7H13Cl3S2/c8-1-3-11-5-7(10)6-12-4-2-9/h7H,1-6H2

InChIKey

GHOGATWOCSSKCC-UHFFFAOYSA-N

Compound name

2-chloro-1,3-bis(2-chloroethylsulfanyl)propane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 265.95242 Da
Monoisotopic Mass: 3.4
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]+	266.95970	147.5
[M+Na]+	288.94164	154.0
[M-H]-	264.94514	146.6
[M+NH4]+	283.98624	165.8
[M+K]+	304.91558	147.9
[M+H-H2O]+	248.94968	145.5
[M+HCOO]-	310.95062	144.2
[M+CH3COO]-	324.96627	193.6
[M+Na-2H]-	286.92709	145.2
[M]+	265.95187	152.6
[M]-	265.95297	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe