CID 3002796

Chembl90301

Structural Information

Molecular Formula
C22H23BrN2O2
SMILES
CC1=CC=CC=C1/C(=C(/C(=O)N2CCCCC2)\NC(=O)C3=CC=CC=C3)/Br
InChI
InChI=1S/C22H23BrN2O2/c1-16-10-6-7-13-18(16)19(23)20(22(27)25-14-8-3-9-15-25)24-21(26)17-11-4-2-5-12-17/h2,4-7,10-13H,3,8-9,14-15H2,1H3,(H,24,26)/b20-19+
InChIKey
XEKFJRJIBATNSW-FMQUCBEESA-N
Compound name
N-[(E)-1-bromo-1-(2-methylphenyl)-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

426.0943 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.10158 195.4
[M+Na]+ 449.08352 198.9
[M-H]- 425.08702 203.8
[M+NH4]+ 444.12812 206.1
[M+K]+ 465.05746 186.8
[M+H-H2O]+ 409.09156 191.8
[M+HCOO]- 471.09250 208.5
[M+CH3COO]- 485.10815 222.5
[M+Na-2H]- 447.06897 194.8
[M]+ 426.09375 207.4
[M]- 426.09485 207.4
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.