CID 497095

Chembl357038

Structural Information

Molecular Formula
C9H7I3N2O4
SMILES
COC(=O)C1=CC(=CN1CC(=C(I)I)I)[N+](=O)[O-]
InChI
InChI=1S/C9H7I3N2O4/c1-18-9(15)7-2-5(14(16)17)3-13(7)4-6(10)8(11)12/h2-3H,4H2,1H3
InChIKey
ZNLNXGYKLBEOMD-UHFFFAOYSA-N
Compound name
methyl 4-nitro-1-(2,3,3-triiodoprop-2-enyl)pyrrole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

587.754 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 588.76128 162.8
[M+Na]+ 610.74322 150.4
[M-H]- 586.74672 153.3
[M+NH4]+ 605.78782 164.4
[M+K]+ 626.71716 162.1
[M+H-H2O]+ 570.75126 153.7
[M+HCOO]- 632.75220 168.0
[M+CH3COO]- 646.76785 224.3
[M+Na-2H]- 608.72867 147.4
[M]+ 587.75345 157.3
[M]- 587.75455 157.3
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.