CID 3002789

Chembl414217

Structural Information

Molecular Formula
C21H21BrN2O2
SMILES
C1CCN(CC1)C(=O)/C(=C(/C2=CC=CC=C2)\Br)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H21BrN2O2/c22-18(16-10-4-1-5-11-16)19(21(26)24-14-8-3-9-15-24)23-20(25)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,23,25)/b19-18+
InChIKey
BZSBLMLOQCUQIW-VHEBQXMUSA-N
Compound name
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.07864 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.08592 191.1
[M+Na]+ 435.06786 194.1
[M-H]- 411.07136 199.3
[M+NH4]+ 430.11246 202.0
[M+K]+ 451.04180 182.2
[M+H-H2O]+ 395.07590 187.5
[M+HCOO]- 457.07684 204.5
[M+CH3COO]- 471.09249 218.6
[M+Na-2H]- 433.05331 191.7
[M]+ 412.07809 202.4
[M]- 412.07919 202.4
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.