CID 5279450

Chembl192804

Structural Information

Molecular Formula
C22H15BrFNO4
SMILES
C1=CC=C(C(=C1)OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)C3=CC(=CC=C3)F)Br
InChI
InChI=1S/C22H15BrFNO4/c23-18-6-1-2-7-20(18)29-17-10-8-14(9-11-17)12-19(22(27)28)25-21(26)15-4-3-5-16(24)13-15/h1-13H,(H,25,26)(H,27,28)/b19-12-
InChIKey
LRAUMLMIFJKEDF-UNOMPAQXSA-N
Compound name
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-fluorobenzoyl)amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

455.01685 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.02413 198.8
[M+Na]+ 478.00607 206.0
[M-H]- 454.00957 207.5
[M+NH4]+ 473.05067 209.3
[M+K]+ 493.98001 193.4
[M+H-H2O]+ 438.01411 194.4
[M+HCOO]- 500.01505 215.7
[M+CH3COO]- 514.03070 225.4
[M+Na-2H]- 475.99152 199.3
[M]+ 455.01630 215.3
[M]- 455.01740 215.3
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