CID 5279479

Chembl193333

Structural Information

Molecular Formula
C28H21BrN2O3
SMILES
C1=CC=C(C=C1)C(=O)N/C(=C\C2=CC=C(C=C2)OC3=CC=CC=C3Br)/C(=O)NC4=CC=CC=C4
InChI
InChI=1S/C28H21BrN2O3/c29-24-13-7-8-14-26(24)34-23-17-15-20(16-18-23)19-25(28(33)30-22-11-5-2-6-12-22)31-27(32)21-9-3-1-4-10-21/h1-19H,(H,30,33)(H,31,32)/b25-19-
InChIKey
YOEVLENAUPXWFX-PLRJNAJWSA-N
Compound name
N-[(Z)-3-anilino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

512.07355 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.08083 216.3
[M+Na]+ 535.06277 220.3
[M-H]- 511.06627 228.9
[M+NH4]+ 530.10737 223.8
[M+K]+ 551.03671 207.7
[M+H-H2O]+ 495.07081 210.7
[M+HCOO]- 557.07175 235.1
[M+CH3COO]- 571.08740 238.8
[M+Na-2H]- 533.04822 218.2
[M]+ 512.07300 232.0
[M]- 512.07410 232.0
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

No patent data available for this compound.