CID 75329

2311-91-3

Structural Information

Molecular Formula

C₈H₆O₅

SMILES

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

InChI

InChI=1S/C8H6O5/c9-7(10)5-3-1-2-4-6(5)8(11)13-12/h1-4,12H,(H,9,10)

InChIKey

GLVYLTSKTCWWJR-UHFFFAOYSA-N

Compound name

2-carbonoperoxoylbenzoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 38
References: 18839
Patents: 182.02153 Da
Monoisotopic Mass: 0.6
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]+	183.02881	132.9
[M+Na]+	205.01075	140.6
[M-H]-	181.01425	134.3
[M+NH4]+	200.05535	151.2
[M+K]+	220.98469	139.7
[M+H-H2O]+	165.01879	127.5
[M+HCOO]-	227.01973	154.3
[M+CH3COO]-	241.03538	174.0
[M+Na-2H]-	202.99620	137.5
[M]+	182.02098	133.5
[M]-	182.02208	133.5

Literature stripe

literature stripe

Patent stripe

patents stripe