CID 19092

Sesquimustard

Structural Information

Molecular Formula

C₆H₁₂Cl₂S₂

SMILES

C(CSCCCl)SCCCl

InChI

InChI=1S/C6H12Cl2S2/c7-1-3-9-5-6-10-4-2-8/h1-6H2

InChIKey

AMGNHZVUZWILSB-UHFFFAOYSA-N

Compound name

1,2-bis(2-chloroethylsulfanyl)ethane

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 1
References: 2025
Patents: 217.97575 Da
Monoisotopic Mass: 2.7
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]+	218.98303	138.3
[M+Na]+	240.96497	145.9
[M-H]-	216.96847	138.3
[M+NH4]+	236.00957	158.7
[M+K]+	256.93891	140.3
[M+H-H2O]+	200.97301	135.5
[M+HCOO]-	262.97395	141.3
[M+CH3COO]-	276.98960	184.8
[M+Na-2H]-	238.95042	138.1
[M]+	217.97520	144.0
[M]-	217.97630	144.0

Literature stripe

literature stripe

Patent stripe

patents stripe