CID 3834570

2,5-dibromo-3,4-ethylenedioxythiophene

Structural Information

Molecular Formula

C₆H₄Br₂O₂S

SMILES

C1COC2=C(SC(=C2O1)Br)Br

InChI

InChI=1S/C6H4Br2O2S/c7-5-3-4(6(8)11-5)10-2-1-9-3/h1-2H2

InChIKey

FHMRWRBNAIDRAP-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 283
Patents: 297.8299 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]+	298.83718	131.6
[M+Na]+	320.81912	144.5
[M-H]-	296.82262	140.8
[M+NH4]+	315.86372	152.2
[M+K]+	336.79306	132.1
[M+H-H2O]+	280.82716	141.9
[M+HCOO]-	342.82810	143.0
[M+CH3COO]-	356.84375	147.4
[M+Na-2H]-	318.80457	139.2
[M]+	297.82935	167.9
[M]-	297.83045	167.9

Literature stripe

literature stripe

Patent stripe

patents stripe