CID 497094

Chembl152003

Structural Information

Molecular Formula
C15H11ClI3NO2
SMILES
COC1=C(C=C(C=C1)Cl)C(=O)C2=CC=CN2CC(=C(I)I)I
InChI
InChI=1S/C15H11ClI3NO2/c1-22-13-5-4-9(16)7-10(13)14(21)12-3-2-6-20(12)8-11(17)15(18)19/h2-7H,8H2,1H3
InChIKey
CQFYJXORTOQPCO-UHFFFAOYSA-N
Compound name
(5-chloro-2-methoxyphenyl)-[1-(2,3,3-triiodoprop-2-enyl)pyrrol-2-yl]methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.7612 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.76848 182.8
[M+Na]+ 675.75042 170.9
[M-H]- 651.75392 173.8
[M+NH4]+ 670.79502 183.3
[M+K]+ 691.72436 182.4
[M+H-H2O]+ 635.75846 169.8
[M+HCOO]- 697.75940 183.7
[M+CH3COO]- 711.77505 234.8
[M+Na-2H]- 673.73587 164.2
[M]+ 652.76065 178.7
[M]- 652.76175 178.7
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

No patent data available for this compound.