CID 22608780

Bis(2-chloroethylthiomethyl)ether

Structural Information

Molecular Formula

C₆H₁₂Cl₂OS₂

SMILES

C(CCl)SCOCSCCCl

InChI

InChI=1S/C6H12Cl2OS2/c7-1-3-10-5-9-6-11-4-2-8/h1-6H2

InChIKey

IJGBNRTYNRKNHS-UHFFFAOYSA-N

Compound name

1-chloro-2-(2-chloroethylsulfanylmethoxymethylsulfanyl)ethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 563
Patents: 233.97066 Da
Monoisotopic Mass: 2.8
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]+	234.97794	141.4
[M+Na]+	256.95988	148.9
[M-H]-	232.96338	141.3
[M+NH4]+	252.00448	161.2
[M+K]+	272.93382	143.6
[M+H-H2O]+	216.96792	138.5
[M+HCOO]-	278.96886	144.7
[M+CH3COO]-	292.98451	186.6
[M+Na-2H]-	254.94533	141.4
[M]+	233.97011	148.5
[M]-	233.97121	148.5

Literature stripe

literature stripe

Patent stripe

patents stripe