CID 45452

O-mustard

Structural Information

Molecular Formula

C₈H₁₆Cl₂OS₂

SMILES

C(CSCCCl)OCCSCCCl

InChI

InChI=1S/C8H16Cl2OS2/c9-1-5-12-7-3-11-4-8-13-6-2-10/h1-8H2

InChIKey

FWVCSXWHVOOTFJ-UHFFFAOYSA-N

Compound name

1-(2-chloroethylsulfanyl)-2-[2-(2-chloroethylsulfanyl)ethoxy]ethane

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 2721
Patents: 262.00195 Da
Monoisotopic Mass: 2.6
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]+	263.00923	149.7
[M+Na]+	284.99117	156.4
[M-H]-	260.99467	149.3
[M+NH4]+	280.03577	168.4
[M+K]+	300.96511	150.6
[M+H-H2O]+	244.99921	146.4
[M+HCOO]-	307.00015	152.5
[M+CH3COO]-	321.01580	192.3
[M+Na-2H]-	282.97662	148.9
[M]+	262.00140	157.6
[M]-	262.00250	157.6

Literature stripe

literature stripe

Patent stripe

patents stripe