CID 390370

172876-96-9

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)OI2C#N

InChI

InChI=1S/C8H4INO2/c10-5-9-7-4-2-1-3-6(7)8(11)12-9/h1-4H

InChIKey

AOTJNSUBRSAHHW-UHFFFAOYSA-N

Compound name

3-oxo-1lambda3,2-benziodoxole-1-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 272.92868 Da
Monoisotopic Mass: 2.5
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]+	273.93596	143.3
[M+Na]+	295.91790	148.6
[M+NH4]+	290.96250	145.0
[M+K]+	311.89184	144.2
[M-H]-	271.92140	133.9
[M+Na-2H]-	293.90335	134.9
[M]+	272.92813	139.7
[M]-	272.92923	139.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.