CID 5279451

Chembl190800

Structural Information

Molecular Formula
C22H15BrClNO4
SMILES
C1=CC=C(C(=C1)OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)C3=CC=C(C=C3)Cl)Br
InChI
InChI=1S/C22H15BrClNO4/c23-18-3-1-2-4-20(18)29-17-11-5-14(6-12-17)13-19(22(27)28)25-21(26)15-7-9-16(24)10-8-15/h1-13H,(H,25,26)(H,27,28)/b19-13-
InChIKey
DESPXUZSZKORTQ-UYRXBGFRSA-N
Compound name
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-chlorobenzoyl)amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

470.9873 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.99458 198.7
[M+Na]+ 493.97652 207.0
[M-H]- 469.98002 208.7
[M+NH4]+ 489.02112 209.7
[M+K]+ 509.95046 193.3
[M+H-H2O]+ 453.98456 196.1
[M+HCOO]- 515.98550 212.5
[M+CH3COO]- 530.00115 226.2
[M+Na-2H]- 491.96197 199.9
[M]+ 470.98675 218.8
[M]- 470.98785 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