CID 497096

Chembl347330

Structural Information

Molecular Formula
C13H7Cl2I3N2O2
SMILES
C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CN(C=C2Cl)CC(=C(I)I)I
InChI
InChI=1S/C13H7Cl2I3N2O2/c14-9-3-1-2-7(12(9)20(21)22)8-4-19(5-10(8)15)6-11(16)13(17)18/h1-5H,6H2
InChIKey
VFXFCFDSBBUENJ-UHFFFAOYSA-N
Compound name
3-chloro-4-(3-chloro-2-nitrophenyl)-1-(2,3,3-triiodoprop-2-enyl)pyrrole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

673.7019 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.70918 185.7
[M+Na]+ 696.69112 174.2
[M-H]- 672.69462 176.8
[M+NH4]+ 691.73572 185.8
[M+K]+ 712.66506 182.4
[M+H-H2O]+ 656.69916 176.1
[M+HCOO]- 718.70010 185.0
[M+CH3COO]- 732.71575 232.7
[M+Na-2H]- 694.67657 168.6
[M]+ 673.70135 180.7
[M]- 673.70245 180.7
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.