CID 5279454

Chembl192821

Structural Information

Molecular Formula
C22H14BrF2NO4
SMILES
C1=CC=C(C(=C1)OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)C3=C(C=C(C=C3)F)F)Br
InChI
InChI=1S/C22H14BrF2NO4/c23-17-3-1-2-4-20(17)30-15-8-5-13(6-9-15)11-19(22(28)29)26-21(27)16-10-7-14(24)12-18(16)25/h1-12H,(H,26,27)(H,28,29)/b19-11-
InChIKey
BWRYIJCJVJMYOZ-ODLFYWEKSA-N
Compound name
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(2,4-difluorobenzoyl)amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

473.00742 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.01470 203.0
[M+Na]+ 495.99664 211.0
[M-H]- 472.00014 210.6
[M+NH4]+ 491.04124 212.9
[M+K]+ 511.97058 198.0
[M+H-H2O]+ 456.00468 197.6
[M+HCOO]- 518.00562 218.7
[M+CH3COO]- 532.02127 229.1
[M+Na-2H]- 493.98209 202.0
[M]+ 473.00687 218.8
[M]- 473.00797 218.8
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