CID 78468

2,3-benzodioxin-1,4-dione

Structural Information

Molecular Formula
C8H4O4
SMILES
C1=CC=C2C(=C1)C(=O)OOC2=O
InChI
InChI=1S/C8H4O4/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H
InChIKey
WMKGMCCZGTXXQU-UHFFFAOYSA-N
Compound name
2,3-benzodioxine-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

711
Patents

164.01096 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 165.01824 123.1
[M+Na]+ 187.00018 135.1
[M-H]- 163.00368 130.4
[M+NH4]+ 182.04478 142.7
[M+K]+ 202.97412 135.6
[M+H-H2O]+ 147.00822 117.7
[M+HCOO]- 209.00916 147.5
[M+CH3COO]- 223.02481 175.0
[M+Na-2H]- 184.98563 135.7
[M]+ 164.01041 128.0
[M]- 164.01151 128.1
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