CID 5279456

Chembl192831

Structural Information

Molecular Formula
C23H18BrNO4
SMILES
CC1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)O
InChI
InChI=1S/C23H18BrNO4/c1-15-6-10-17(11-7-15)22(26)25-20(23(27)28)14-16-8-12-18(13-9-16)29-21-5-3-2-4-19(21)24/h2-14H,1H3,(H,25,26)(H,27,28)/b20-14-
InChIKey
BOBHYXBYGCVCLK-ZHZULCJRSA-N
Compound name
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-methylbenzoyl)amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

451.04193 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.04921 199.0
[M+Na]+ 474.03115 205.7
[M-H]- 450.03465 208.8
[M+NH4]+ 469.07575 209.6
[M+K]+ 490.00509 193.4
[M+H-H2O]+ 434.03919 195.3
[M+HCOO]- 496.04013 216.5
[M+CH3COO]- 510.05578 225.7
[M+Na-2H]- 472.01660 199.7
[M]+ 451.04138 216.8
[M]- 451.04248 216.8
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