CID 523077

Perbenzoic acid

Structural Information

Molecular Formula

C₇H₆O₃

SMILES

C1=CC=C(C=C1)C(=O)OO

InChI

InChI=1S/C7H6O3/c8-7(10-9)6-4-2-1-3-5-6/h1-5,9H

InChIKey

XCRBXWCUXJNEFX-UHFFFAOYSA-N

Compound name

benzenecarboperoxoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 26
References: 55236
Patents: 138.0317 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]+	139.038976	123.9
[M+Na]+	161.020918	131.7
[M-H]-	137.024424	126.5
[M+NH4]+	156.065523	144.7
[M+K]+	176.994858	130.9
[M+H-H2O]+	121.028960	118.7
[M+HCOO]-	183.029901	147.6
[M+CH3COO]-	197.045551	167.9
[M+Na-2H]-	159.006366	131.5
[M]+	138.03115142	124.1
[M]-	138.03224858	124.1

Literature stripe

literature stripe

Patent stripe

patents stripe