CID 497111

Chembl152628

Structural Information

Molecular Formula

C₅H₃I₃N₄O₂

SMILES

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

InChI

InChI=1S/C5H3I3N4O2/c6-3(4(7)8)1-11-5(12(13)14)9-2-10-11/h2H,1H2

InChIKey

WEJJJHSGSVRKCA-UHFFFAOYSA-N

Compound name

5-nitro-1-(2,3,3-triiodoprop-2-enyl)-1,2,4-triazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 531.739 Da
Monoisotopic Mass: 3.2
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]+	532.74628	142.4
[M+Na]+	554.72822	130.9
[M-H]-	530.73172	131.6
[M+NH4]+	549.77282	144.0
[M+K]+	570.70216	142.6
[M+H-H2O]+	514.73626	132.9
[M+HCOO]-	576.73720	147.7
[M+CH3COO]-	590.75285	218.2
[M+Na-2H]-	552.71367	130.5
[M]+	531.73845	136.0
[M]-	531.73955	136.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.