CID 3002797

Chembl90650

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
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

patents stripe