CID 5279473

Chembl194554

Structural Information

Molecular Formula
C22H17BrN2O3
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)N
InChI
InChI=1S/C22H17BrN2O3/c23-18-8-4-5-9-20(18)28-17-12-10-15(11-13-17)14-19(21(24)26)25-22(27)16-6-2-1-3-7-16/h1-14H,(H2,24,26)(H,25,27)/b19-14-
InChIKey
AOFVCWLKWLAHLP-RGEXLXHISA-N
Compound name
N-[(Z)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

6
Patents

436.04224 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.04952 195.9
[M+Na]+ 459.03146 201.8
[M-H]- 435.03496 206.1
[M+NH4]+ 454.07606 206.9
[M+K]+ 475.00540 189.3
[M+H-H2O]+ 419.03950 191.6
[M+HCOO]- 481.04044 215.3
[M+CH3COO]- 495.05609 226.3
[M+Na-2H]- 457.01691 197.5
[M]+ 436.04169 211.7
[M]- 436.04279 211.7
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