CID 3002794

Chembl91289

Structural Information

Molecular Formula
C22H23BrN2O3
SMILES
COC1=CC=C(C=C1)/C(=C(/C(=O)N2CCCCC2)\NC(=O)C3=CC=CC=C3)/Br
InChI
InChI=1S/C22H23BrN2O3/c1-28-18-12-10-16(11-13-18)19(23)20(22(27)25-14-6-3-7-15-25)24-21(26)17-8-4-2-5-9-17/h2,4-5,8-13H,3,6-7,14-15H2,1H3,(H,24,26)/b20-19+
InChIKey
XEKMIOYVDKYAIH-FMQUCBEESA-N
Compound name
N-[(E)-1-bromo-1-(4-methoxyphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.0892 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.09648 197.7
[M+Na]+ 465.07842 200.9
[M-H]- 441.08192 206.0
[M+NH4]+ 460.12302 207.6
[M+K]+ 481.05236 189.5
[M+H-H2O]+ 425.08646 193.8
[M+HCOO]- 487.08740 210.9
[M+CH3COO]- 501.10305 224.4
[M+Na-2H]- 463.06387 197.2
[M]+ 442.08865 210.9
[M]- 442.08975 210.9
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

No patent data available for this compound.