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: 1004
Patents: 164.01096 Da
Monoisotopic Mass: 1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	165.018236	123.1
[M+Na]+	187.000178	135.1
[M-H]-	163.003684	130.4
[M+NH4]+	182.044783	142.7
[M+K]+	202.974118	135.6
[M+H-H2O]+	147.008220	117.7
[M+HCOO]-	209.009161	147.5
[M+CH3COO]-	223.024811	175.0
[M+Na-2H]-	184.985626	135.7
[M]+	164.01041142	128.0
[M]-	164.01150858	128.0

Literature stripe

literature stripe

Patent stripe

patents stripe