CID 5279457

Chembl426088

Structural Information

Molecular Formula
C23H17Br2NO4
SMILES
C1=CC=C(C(=C1)OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)CC3=CC=C(C=C3)Br)Br
InChI
InChI=1S/C23H17Br2NO4/c24-17-9-5-16(6-10-17)14-22(27)26-20(23(28)29)13-15-7-11-18(12-8-15)30-21-4-2-1-3-19(21)25/h1-13H,14H2,(H,26,27)(H,28,29)/b20-13-
InChIKey
XJSNMJSEOIYAPE-MOSHPQCFSA-N
Compound name
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[[2-(4-bromophenyl)acetyl]amino]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

528.95245 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.95973 197.2
[M+Na]+ 551.94167 202.3
[M-H]- 527.94517 206.1
[M+NH4]+ 546.98627 206.5
[M+K]+ 567.91561 186.9
[M+H-H2O]+ 511.94971 201.9
[M+HCOO]- 573.95065 209.5
[M+CH3COO]- 587.96630 235.1
[M+Na-2H]- 549.92712 197.7
[M]+ 528.95190 230.0
[M]- 528.95300 230.0
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