CID 497143

Chembl152692

Structural Information

Molecular Formula

C₁₁H₉I₃N₄

SMILES

C1=CC=C(C=C1)CC2=NN=NN2CC(=C(I)I)I

InChI

InChI=1S/C11H9I3N4/c12-9(11(13)14)7-18-10(15-16-17-18)6-8-4-2-1-3-5-8/h1-5H,6-7H2

InChIKey

XUHDMCYFQRULPL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 577.7961 Da
Monoisotopic Mass: 4.6
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]+	578.80338	158.8
[M+Na]+	600.78532	146.9
[M-H]-	576.78882	147.4
[M+NH4]+	595.82992	158.3
[M+K]+	616.75926	159.1
[M+H-H2O]+	560.79336	144.6
[M+HCOO]-	622.79430	161.6
[M+CH3COO]-	636.80995	226.9
[M+Na-2H]-	598.77077	144.6
[M]+	577.79555	152.7
[M]-	577.79665	152.7

Literature stripe

literature stripe

Patent stripe

patents stripe