CID 518918

1,4-bis(2-chloroethylthio)butane

Structural Information

Molecular Formula

C₈H₁₆Cl₂S₂

SMILES

C(CCSCCCl)CSCCCl

InChI

InChI=1S/C8H16Cl2S2/c9-3-7-11-5-1-2-6-12-8-4-10/h1-8H2

InChIKey

AYSIRJGVBLMLAS-UHFFFAOYSA-N

Compound name

1,4-bis(2-chloroethylsulfanyl)butane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 513
Patents: 246.00705 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]+	247.01433	153.5
[M+Na]+	268.99627	164.2
[M+NH4]+	264.04087	163.0
[M+K]+	284.97021	151.9
[M-H]-	244.99977	154.3
[M+Na-2H]-	266.98172	155.8
[M]+	246.00650	156.7
[M]-	246.00760	156.7

Literature stripe

literature stripe

Patent stripe

patents stripe