CID 3010598

Me1401

Structural Information

Molecular Formula

C₅H₄I₃N₃

SMILES

C1=NC(N=N1)CC(=C(I)I)I

InChI

InChI=1S/C5H4I3N3/c6-3(5(7)8)1-4-9-2-10-11-4/h2,4H,1H2

InChIKey

WKERSWLPPRHHEL-UHFFFAOYSA-N

Compound name

3-(2,3,3-triiodoprop-2-enyl)-3H-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 486.7539 Da
Monoisotopic Mass: 3.6
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]+	487.76118	132.9
[M+Na]+	509.74312	121.5
[M-H]-	485.74662	121.2
[M+NH4]+	504.78772	135.8
[M+K]+	525.71706	135.5
[M+H-H2O]+	469.75116	120.6
[M+HCOO]-	531.75210	137.4
[M+CH3COO]-	545.76775	217.0
[M+Na-2H]-	507.72857	120.2
[M]+	486.75335	127.1
[M]-	486.75445	127.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.