CID 101840

Iodoxybenzene

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)I(=O)=O

InChI

InChI=1S/C6H5IO2/c8-7(9)6-4-2-1-3-5-6/h1-5H

InChIKey

BDOLQESNFGCNSC-UHFFFAOYSA-N

Compound name

iodylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 321
Patents: 235.93343 Da
Monoisotopic Mass: 1.5
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]+	236.94071	129.5
[M+Na]+	258.92265	130.9
[M-H]-	234.92615	126.3
[M+NH4]+	253.96725	146.2
[M+K]+	274.89659	135.6
[M+H-H2O]+	218.93069	120.5
[M+HCOO]-	280.93163	149.3
[M+CH3COO]-	294.94728	177.6
[M+Na-2H]-	256.90810	125.2
[M]+	235.93288	126.6
[M]-	235.93398	126.6

Literature stripe

literature stripe

Patent stripe

patents stripe