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

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.