CID 12568

Acetyl benzoyl peroxide

Structural Information

Molecular Formula

C₉H₈O₄

SMILES

CC(=O)OOC(=O)C1=CC=CC=C1

InChI

InChI=1S/C9H8O4/c1-7(10)12-13-9(11)8-5-3-2-4-6-8/h2-6H,1H3

InChIKey

PDAVOLCVHOKLEO-UHFFFAOYSA-N

Compound name

acetyl benzenecarboperoxoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 1
References: 1953
Patents: 180.04225 Da
Monoisotopic Mass: 1.9
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]+	181.04953	134.6
[M+Na]+	203.03147	142.2
[M-H]-	179.03497	138.5
[M+NH4]+	198.07607	154.5
[M+K]+	219.00541	142.2
[M+H-H2O]+	163.03951	128.8
[M+HCOO]-	225.04045	158.6
[M+CH3COO]-	239.05610	177.4
[M+Na-2H]-	201.01692	140.5
[M]+	180.04170	137.4
[M]-	180.04280	137.4

Literature stripe

literature stripe

Patent stripe

patents stripe