CID 5279459

Chembl192215

Structural Information

Molecular Formula
C23H17BrINO4
SMILES
C1=CC=C(C(=C1)OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)CC3=CC=C(C=C3)I)Br
InChI
InChI=1S/C23H17BrINO4/c24-19-3-1-2-4-21(19)30-18-11-7-15(8-12-18)13-20(23(28)29)26-22(27)14-16-5-9-17(25)10-6-16/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13-
InChIKey
QEINZTPCAJFAMT-MOSHPQCFSA-N
Compound name
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-iodophenyl)acetyl]amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

576.9386 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 577.94588 217.5
[M+Na]+ 599.92782 216.9
[M-H]- 575.93132 219.6
[M+NH4]+ 594.97242 222.8
[M+K]+ 615.90176 210.4
[M+H-H2O]+ 559.93586 209.6
[M+HCOO]- 621.93680 229.6
[M+CH3COO]- 635.95245 233.6
[M+Na-2H]- 597.91327 206.3
[M]+ 576.93805 231.3
[M]- 576.93915 231.3
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.