CID 12587398

5106-05-8

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C7H5ClO3/c8-6-4-2-1-3-5(6)7(9)11-10/h1-4,10H

InChIKey

ULQQGOGMQRGFFR-UHFFFAOYSA-N

Compound name

2-chlorobenzenecarboperoxoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10567
Patents: 171.99272 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]+	173.00000	128.3
[M+Na]+	194.98194	137.9
[M-H]-	170.98544	131.2
[M+NH4]+	190.02654	149.0
[M+K]+	210.95588	135.0
[M+H-H2O]+	154.98998	124.2
[M+HCOO]-	216.99092	147.5
[M+CH3COO]-	231.00657	173.0
[M+Na-2H]-	192.96739	134.9
[M]+	171.99217	130.9
[M]-	171.99327	130.9

Literature stripe

literature stripe

Patent stripe

patents stripe