CID 497147

Chembl152950

Structural Information

Molecular Formula

C₇H₉I₃N₄

SMILES

CCCC1=NN(N=N1)CC(=C(I)I)I

InChI

InChI=1S/C7H9I3N4/c1-2-3-6-11-13-14(12-6)4-5(8)7(9)10/h2-4H2,1H3

InChIKey

NTFPOZFLSRSRRB-UHFFFAOYSA-N

Compound name

5-propyl-2-(2,3,3-triiodoprop-2-enyl)tetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 529.7961 Da
Monoisotopic Mass: 4.4
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]+	530.80338	136.8
[M+Na]+	552.78532	125.6
[M-H]-	528.78882	124.6
[M+NH4]+	547.82992	138.2
[M+K]+	568.75926	139.2
[M+H-H2O]+	512.79336	124.2
[M+HCOO]-	574.79430	140.4
[M+CH3COO]-	588.80995	222.7
[M+Na-2H]-	550.77077	123.7
[M]+	529.79555	132.1
[M]-	529.79665	132.1

Literature stripe

literature stripe

Patent stripe

patents stripe