CID 497097

Chembl152222

Structural Information

Molecular Formula
C14H7Cl4I3N2O3
SMILES
C1=C(C=C(C(=C1CC2=C(C(=C(N2CC(=C(I)I)I)Cl)Cl)[N+](=O)[O-])O)Cl)Cl
InChI
InChI=1S/C14H7Cl4I3N2O3/c15-6-1-5(12(24)7(16)3-6)2-9-11(23(25)26)10(17)13(18)22(9)4-8(19)14(20)21/h1,3,24H,2,4H2
InChIKey
IBBLKBJMWGVLKS-UHFFFAOYSA-N
Compound name
2,4-dichloro-6-[[4,5-dichloro-3-nitro-1-(2,3,3-triiodoprop-2-enyl)pyrrol-2-yl]methyl]phenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

771.6345 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 772.64178 194.6
[M+Na]+ 794.62372 184.3
[M-H]- 770.62722 184.7
[M+NH4]+ 789.66832 192.9
[M+K]+ 810.59766 191.5
[M+H-H2O]+ 754.63176 186.8
[M+HCOO]- 816.63270 187.3
[M+CH3COO]- 830.64835 240.9
[M+Na-2H]- 792.60917 176.1
[M]+ 771.63395 190.3
[M]- 771.63505 190.3
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.