CID 90801

Bis(2-chloropropyl)sulfide

Structural Information

Molecular Formula

C₆H₁₂Cl₂S

SMILES

CC(CSCC(C)Cl)Cl

InChI

InChI=1S/C6H12Cl2S/c1-5(7)3-9-4-6(2)8/h5-6H,3-4H2,1-2H3

InChIKey

AQHTWLYIOSPNMG-UHFFFAOYSA-N

Compound name

2-chloro-1-(2-chloropropylsulfanyl)propane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 186.00368 Da
Monoisotopic Mass: 2.9
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]+	187.01096	138.6
[M+Na]+	208.99290	149.9
[M+NH4]+	204.03750	148.1
[M+K]+	224.96684	141.2
[M-H]-	184.99640	138.8
[M+Na-2H]-	206.97835	142.0
[M]+	186.00313	141.3
[M]-	186.00423	141.3

Literature stripe

literature stripe

Patent stripe

patents stripe