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

literature stripe

Patent stripe

patents stripe