CID 4421864

3,4-ethylenedioxythiophene

Structural Information

Molecular Formula
C6H6O2S
SMILES
C1COC2=CSC=C2O1
InChI
InChI=1S/C6H6O2S/c1-2-8-6-4-9-3-5(6)7-1/h3-4H,1-2H2
InChIKey
GKWLILHTTGWKLQ-UHFFFAOYSA-N
Compound name
2,3-dihydrothieno[3,4-b][1,4]dioxine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

103
References

64780
Patents

142.00885 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.01613 121.9
[M+Na]+ 164.99807 130.8
[M-H]- 141.00157 128.1
[M+NH4]+ 160.04267 144.4
[M+K]+ 180.97201 131.9
[M+H-H2O]+ 125.00611 118.1
[M+HCOO]- 187.00705 139.2
[M+CH3COO]- 201.02270 137.1
[M+Na-2H]- 162.98352 129.1
[M]+ 142.00830 124.0
[M]- 142.00940 124.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe