CID 497101

Chembl358847

Structural Information

Molecular Formula

C₆H₄I₃N₃O₂

SMILES

C1=CN(C(=N1)[N+](=O)[O-])CC(=C(I)I)I

InChI

InChI=1S/C6H4I3N3O2/c7-4(5(8)9)3-11-2-1-10-6(11)12(13)14/h1-2H,3H2

InChIKey

VNDGTBBFLWZIPA-UHFFFAOYSA-N

Compound name

2-nitro-1-(2,3,3-triiodoprop-2-enyl)imidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 530.7438 Da
Monoisotopic Mass: 3.4
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]+	531.75108	147.8
[M+Na]+	553.73302	135.8
[M-H]-	529.73652	137.4
[M+NH4]+	548.77762	150.0
[M+K]+	569.70696	147.4
[M+H-H2O]+	513.74106	138.4
[M+HCOO]-	575.74200	153.4
[M+CH3COO]-	589.75765	218.3
[M+Na-2H]-	551.71847	134.7
[M]+	530.74325	141.1
[M]-	530.74435	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe