CID 5279461

Chembl192222

Structural Information

Molecular Formula
C23H17BrFNO4
SMILES
C1=CC=C(C(=C1)OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)CC3=CC=C(C=C3)F)Br
InChI
InChI=1S/C23H17BrFNO4/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
ZQYUGJJIJIICMA-MOSHPQCFSA-N
Compound name
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-fluorophenyl)acetyl]amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

469.0325 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.03978 203.3
[M+Na]+ 492.02172 210.0
[M-H]- 468.02522 211.8
[M+NH4]+ 487.06632 213.2
[M+K]+ 507.99566 197.3
[M+H-H2O]+ 452.02976 198.6
[M+HCOO]- 514.03070 219.8
[M+CH3COO]- 528.04635 228.1
[M+Na-2H]- 490.00717 203.3
[M]+ 469.03195 220.1
[M]- 469.03305 220.1
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