CID 67231

131-62-4

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)OI2O

InChI

InChI=1S/C7H5IO3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-4,10H

InChIKey

AZJIXRYFAZOEMC-UHFFFAOYSA-N

Compound name

1-hydroxy-1lambda3,2-benziodoxol-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 55
Patents: 263.92834 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]+	264.935616	133.6
[M+Na]+	286.917558	136.5
[M-H]-	262.921064	131.0
[M+NH4]+	281.962163	150.6
[M+K]+	302.891498	141.0
[M+H-H2O]+	246.925600	125.7
[M+HCOO]-	308.926541	151.2
[M+CH3COO]-	322.942191	180.0
[M+Na-2H]-	284.903006	129.3
[M]+	263.92779142	131.6
[M]-	263.92888858	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe