CID 497148

Chembl153227

Structural Information

Molecular Formula

C₇H₉I₃N₄

SMILES

CC(C)C1=NN(N=N1)CC(=C(I)I)I

InChI

InChI=1S/C7H9I3N4/c1-4(2)7-11-13-14(12-7)3-5(8)6(9)10/h4H,3H2,1-2H3

InChIKey

HXXMGFHOEURIHO-UHFFFAOYSA-N

Compound name

5-propan-2-yl-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	134.8
[M+Na]+	552.78532	123.5
[M-H]-	528.78882	122.8
[M+NH4]+	547.82992	136.2
[M+K]+	568.75926	137.4
[M+H-H2O]+	512.79336	122.4
[M+HCOO]-	574.79430	137.9
[M+CH3COO]-	588.80995	223.2
[M+Na-2H]-	550.77077	121.2
[M]+	529.79555	129.9
[M]-	529.79665	129.9

Literature stripe

literature stripe

Patent stripe

patents stripe