CID 497176

Chembl152463

Structural Information

Molecular Formula
C11H9I3N4
SMILES
CC1=CC=C(C=C1)C2=NN(N=N2)CC(=C(I)I)I
InChI
InChI=1S/C11H9I3N4/c1-7-2-4-8(5-3-7)11-15-17-18(16-11)6-9(12)10(13)14/h2-5H,6H2,1H3
InChIKey
LGVIWSLLXIMFAN-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-2-(2,3,3-triiodoprop-2-enyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

577.7961 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 578.80338 156.0
[M+Na]+ 600.78532 144.7
[M-H]- 576.78882 144.9
[M+NH4]+ 595.82992 155.7
[M+K]+ 616.75926 156.9
[M+H-H2O]+ 560.79336 142.1
[M+HCOO]- 622.79430 158.9
[M+CH3COO]- 636.80995 227.6
[M+Na-2H]- 598.77077 141.7
[M]+ 577.79555 150.2
[M]- 577.79665 150.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.