CID 5279452

Chembl365105

Structural Information

Molecular Formula
C22H15Br2NO4
SMILES
C1=CC=C(C(=C1)OC2=CC=C(C=C2)/C=C(/C(=O)O)\NC(=O)C3=CC=C(C=C3)Br)Br
InChI
InChI=1S/C22H15Br2NO4/c23-16-9-7-15(8-10-16)21(26)25-19(22(27)28)13-14-5-11-17(12-6-14)29-20-4-2-1-3-18(20)24/h1-13H,(H,25,26)(H,27,28)/b19-13-
InChIKey
CZPQUWQZSDSUSX-UYRXBGFRSA-N
Compound name
(Z)-2-[(4-bromobenzoyl)amino]-3-[4-(2-bromophenoxy)phenyl]prop-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

514.93677 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.94405 193.3
[M+Na]+ 537.92599 198.8
[M-H]- 513.92949 202.3
[M+NH4]+ 532.97059 203.1
[M+K]+ 553.89993 183.5
[M+H-H2O]+ 497.93403 198.1
[M+HCOO]- 559.93497 205.9
[M+CH3COO]- 573.95062 232.9
[M+Na-2H]- 535.91144 194.3
[M]+ 514.93622 225.9
[M]- 514.93732 225.9
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