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

2003
Patents

198.01643 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.023706 135.6
[M+Na]+ 221.005648 143.2
[M-H]- 197.009154 137.0
[M+NH4]+ 216.050253 153.2
[M+K]+ 236.979588 142.9
[M+H-H2O]+ 181.013690 130.0
[M+HCOO]- 243.014631 157.2
[M+CH3COO]- 257.030281 175.6
[M+Na-2H]- 218.991096 140.3
[M]+ 198.01588142 137.6
[M]- 198.01697858 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