CID 497137

Chembl152386

Structural Information

Molecular Formula

C₆H₇I₃N₄

SMILES

CCC1=NN=NN1CC(=C(I)I)I

InChI

InChI=1S/C6H7I3N4/c1-2-5-10-11-12-13(5)3-4(7)6(8)9/h2-3H2,1H3

InChIKey

KDNOFCQFJDAGAA-UHFFFAOYSA-N

Compound name

5-ethyl-1-(2,3,3-triiodoprop-2-enyl)tetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 515.7805 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]+	516.78778	132.9
[M+Na]+	538.76972	122.0
[M-H]-	514.77322	120.8
[M+NH4]+	533.81432	134.7
[M+K]+	554.74366	135.8
[M+H-H2O]+	498.77776	120.4
[M+HCOO]-	560.77870	136.7
[M+CH3COO]-	574.79435	221.0
[M+Na-2H]-	536.75517	120.2
[M]+	515.77995	128.1
[M]-	515.78105	128.1

Literature stripe

literature stripe

Patent stripe

patents stripe