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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.