CID 497174

Chembl345934

Structural Information

Molecular Formula

C₁₀H₆FI₃N₄

SMILES

C1=CC(=CC=C1C2=NN(N=N2)CC(=C(I)I)I)F

InChI

InChI=1S/C10H6FI3N4/c11-7-3-1-6(2-4-7)10-15-17-18(16-10)5-8(12)9(13)14/h1-4H,5H2

InChIKey

KJGNQJRMMBMZMK-UHFFFAOYSA-N

Compound name

5-(4-fluorophenyl)-2-(2,3,3-triiodoprop-2-enyl)tetrazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 581.7711 Da
Monoisotopic Mass: 5.0
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]+	582.77838	152.6
[M+Na]+	604.76032	141.6
[M-H]-	580.76382	140.9
[M+NH4]+	599.80492	152.2
[M+K]+	620.73426	153.7
[M+H-H2O]+	564.76836	138.3
[M+HCOO]-	626.76930	155.2
[M+CH3COO]-	640.78495	227.4
[M+Na-2H]-	602.74577	138.5
[M]+	581.77055	146.1
[M]-	581.77165	146.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.