CID 3002810

Chembl90599

Structural Information

Molecular Formula
C21H19BrClN3O4
SMILES
C1CCN(CC1)C(=O)/C(=C(/C2=CC=C(C=C2)Cl)\Br)/NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H19BrClN3O4/c22-18(14-4-8-16(23)9-5-14)19(21(28)25-12-2-1-3-13-25)24-20(27)15-6-10-17(11-7-15)26(29)30/h4-11H,1-3,12-13H2,(H,24,27)/b19-18+
InChIKey
MEEISWNAMXLFNM-VHEBQXMUSA-N
Compound name
N-[(E)-1-bromo-1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

491.02475 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.03203 203.7
[M+Na]+ 514.01397 206.8
[M-H]- 490.01747 212.0
[M+NH4]+ 509.05857 211.7
[M+K]+ 529.98791 190.4
[M+H-H2O]+ 474.02201 204.4
[M+HCOO]- 536.02295 213.6
[M+CH3COO]- 550.03860 224.7
[M+Na-2H]- 511.99942 204.3
[M]+ 491.02420 217.4
[M]- 491.02530 217.4
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.