CID 497149

Chembl357751

Structural Information

Molecular Formula

C₇H₇I₃N₄

SMILES

C1CC1C2=NN(N=N2)CC(=C(I)I)I

InChI

InChI=1S/C7H7I3N4/c8-5(6(9)10)3-14-12-7(11-13-14)4-1-2-4/h4H,1-3H2

InChIKey

ZBAOUNXLGXGGLO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 527.7805 Da
Monoisotopic Mass: 3.8
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]+	528.78778	141.8
[M+Na]+	550.76972	132.4
[M-H]-	526.77322	132.2
[M+NH4]+	545.81432	140.7
[M+K]+	566.74366	143.9
[M+H-H2O]+	510.77776	129.1
[M+HCOO]-	572.77870	145.9
[M+CH3COO]-	586.79435	223.3
[M+Na-2H]-	548.75517	129.0
[M]+	527.77995	137.7
[M]-	527.78105	137.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.