CID 78468

Phthaloyl peroxide

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

999
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 128.0
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

No patent data available for this compound.