CID 70996

1,2-benzenedicarboperoxoic acid

Structural Information

Molecular Formula
C8H6O6
SMILES
C1=CC=C(C(=C1)C(=O)OO)C(=O)OO
InChI
InChI=1S/C8H6O6/c9-7(13-11)5-3-1-2-4-6(5)8(10)14-12/h1-4,11-12H
InChIKey
DRZOELSSQWENBA-UHFFFAOYSA-N
Compound name
benzene-1,2-dicarboperoxoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8867
Patents

198.01643 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.02371 135.6
[M+Na]+ 221.00565 143.2
[M-H]- 197.00915 137.0
[M+NH4]+ 216.05025 153.2
[M+K]+ 236.97959 142.9
[M+H-H2O]+ 181.01369 130.0
[M+HCOO]- 243.01463 157.2
[M+CH3COO]- 257.03028 175.6
[M+Na-2H]- 218.99110 140.3
[M]+ 198.01588 137.6
[M]- 198.01698 137.6
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