CID 497088

1h-pyrrole, 3-nitro-1-(2,3,3-triiodo-2-propenyl)-

Structural Information

Molecular Formula
C7H5I3N2O2
SMILES
C1=CN(C=C1[N+](=O)[O-])CC(=C(I)I)I
InChI
InChI=1S/C7H5I3N2O2/c8-6(7(9)10)4-11-2-1-5(3-11)12(13)14/h1-3H,4H2
InChIKey
MONHCOLYIATZHH-UHFFFAOYSA-N
Compound name
3-nitro-1-(2,3,3-triiodoprop-2-enyl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

529.7485 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.75578 153.2
[M+Na]+ 552.73772 140.9
[M-H]- 528.74122 143.4
[M+NH4]+ 547.78232 156.1
[M+K]+ 568.71166 152.4
[M+H-H2O]+ 512.74576 144.1
[M+HCOO]- 574.74670 159.1
[M+CH3COO]- 588.76235 218.5
[M+Na-2H]- 550.72317 139.1
[M]+ 529.74795 146.4
[M]- 529.74905 146.4
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