CID 74515

1,3-benzenedicarboperoxoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1756
Patents

198.01643 Da
Monoisotopic Mass

1.3
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

No literature data available for this compound.

Patent stripe

patents stripe