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

literature stripe

Patent stripe

patents stripe