CID 70297

3-chloroperoxybenzoic acid

Structural Information

Molecular Formula
C7H5ClO3
SMILES
C1=CC(=CC(=C1)Cl)C(=O)OO
InChI
InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H
InChIKey
NHQDETIJWKXCTC-UHFFFAOYSA-N
Compound name
3-chlorobenzenecarboperoxoic acid
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

544
References

16260
Patents

171.99272 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe