CID 497103

Chembl152517

Structural Information

Molecular Formula

C₇H₇I₃N₂

SMILES

CC1=CN=CN1CC(=C(I)I)I

InChI

InChI=1S/C7H7I3N2/c1-5-2-11-4-12(5)3-6(8)7(9)10/h2,4H,3H2,1H3

InChIKey

UOUNCFLSWUTCOA-UHFFFAOYSA-N

Compound name

5-methyl-1-(2,3,3-triiodoprop-2-enyl)imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 499.7743 Da
Monoisotopic Mass: 3.5
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]+	500.78158	138.5
[M+Na]+	522.76352	126.9
[M-H]-	498.76702	127.6
[M+NH4]+	517.80812	142.0
[M+K]+	538.73746	140.8
[M+H-H2O]+	482.77156	126.6
[M+HCOO]-	544.77250	143.2
[M+CH3COO]-	558.78815	219.5
[M+Na-2H]-	520.74897	124.4
[M]+	499.77375	132.9
[M]-	499.77485	132.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.