CID 22177487

2,5-dichloro-3,4-ethylenedioxythiophene

Structural Information

Molecular Formula

C₆H₄Cl₂O₂S

SMILES

C1COC2=C(SC(=C2O1)Cl)Cl

InChI

InChI=1S/C6H4Cl2O2S/c7-5-3-4(6(8)11-5)10-2-1-9-3/h1-2H2

InChIKey

UOJXEABHQWNIKN-UHFFFAOYSA-N

Compound name

5,7-dichloro-2,3-dihydrothieno[3,4-b][1,4]dioxine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 209.93091 Da
Monoisotopic Mass: 3.2
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]+	210.938186	136.7
[M+Na]+	232.920128	147.9
[M-H]-	208.923634	142.8
[M+NH4]+	227.964733	158.1
[M+K]+	248.894068	146.0
[M+H-H2O]+	192.928170	134.7
[M+HCOO]-	254.929111	144.0
[M+CH3COO]-	268.944761	151.0
[M+Na-2H]-	230.905576	141.1
[M]+	209.93036142	142.0
[M]-	209.93145858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe