CID 497100

1-(2,3,3-triiodoallyl)imidazole

Structural Information

Molecular Formula
C6H5I3N2
SMILES
C1=CN(C=N1)CC(=C(I)I)I
InChI
InChI=1S/C6H5I3N2/c7-5(6(8)9)3-11-2-1-10-4-11/h1-2,4H,3H2
InChIKey
OJYOFNYRCAUMTP-UHFFFAOYSA-N
Compound name
1-(2,3,3-triiodoprop-2-enyl)imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

5
Patents

485.7587 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.76598 137.8
[M+Na]+ 508.74792 126.0
[M-H]- 484.75142 126.7
[M+NH4]+ 503.79252 141.4
[M+K]+ 524.72186 139.9
[M+H-H2O]+ 468.75596 125.8
[M+HCOO]- 530.75690 142.7
[M+CH3COO]- 544.77255 217.1
[M+Na-2H]- 506.73337 124.3
[M]+ 485.75815 131.8
[M]- 485.75925 131.8
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

patents stripe