CID 88542

3-iodobiphenyl

Structural Information

Molecular Formula

C₁₂H₉I

SMILES

C1=CC=C(C=C1)C2=CC(=CC=C2)I

InChI

InChI=1S/C12H9I/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H

InChIKey

KAQUBIATNWQNRE-UHFFFAOYSA-N

Compound name

1-iodo-3-phenylbenzene

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 525
Patents: 279.9749 Da
Monoisotopic Mass: 4.2
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]+	280.982176	142.7
[M+Na]+	302.964118	143.7
[M-H]-	278.967624	142.0
[M+NH4]+	298.008723	157.8
[M+K]+	318.938058	145.9
[M+H-H2O]+	262.972160	132.4
[M+HCOO]-	324.973101	162.2
[M+CH3COO]-	338.988751	152.2
[M+Na-2H]-	300.949566	138.8
[M]+	279.97435142	138.9
[M]-	279.97544858	138.9

Literature stripe

literature stripe

Patent stripe

patents stripe