CID 497173

Chembl151348

Structural Information

Molecular Formula
C11H9I3N4O
SMILES
COC1=CC=C(C=C1)C2=NN(N=N2)CC(=C(I)I)I
InChI
InChI=1S/C11H9I3N4O/c1-19-8-4-2-7(3-5-8)11-15-17-18(16-11)6-9(12)10(13)14/h2-5H,6H2,1H3
InChIKey
KNKVLYURVKIPHT-UHFFFAOYSA-N
Compound name
5-(4-methoxyphenyl)-2-(2,3,3-triiodoprop-2-enyl)tetrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

593.7911 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.79838 160.9
[M+Na]+ 616.78032 149.4
[M-H]- 592.78382 149.9
[M+NH4]+ 611.82492 160.1
[M+K]+ 632.75426 162.0
[M+H-H2O]+ 576.78836 146.8
[M+HCOO]- 638.78930 163.8
[M+CH3COO]- 652.80495 228.7
[M+Na-2H]- 614.76577 146.3
[M]+ 593.79055 155.8
[M]- 593.79165 155.8
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.