CID 3002807

Chembl91114

Structural Information

Molecular Formula
C21H20BrN3O4
SMILES
C1CCN(CC1)C(=O)/C(=C(/C2=CC=CC=C2)\Br)/NC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C21H20BrN3O4/c22-18(15-7-3-1-4-8-15)19(21(27)24-13-5-2-6-14-24)23-20(26)16-9-11-17(12-10-16)25(28)29/h1,3-4,7-12H,2,5-6,13-14H2,(H,23,26)/b19-18+
InChIKey
VIBSVCIXZPIZJS-VHEBQXMUSA-N
Compound name
N-[(E)-1-bromo-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

457.06372 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.07100 198.3
[M+Na]+ 480.05294 199.8
[M-H]- 456.05644 206.5
[M+NH4]+ 475.09754 206.4
[M+K]+ 496.02688 184.7
[M+H-H2O]+ 440.06098 198.0
[M+HCOO]- 502.06192 212.4
[M+CH3COO]- 516.07757 220.4
[M+Na-2H]- 478.03839 199.9
[M]+ 457.06317 209.2
[M]- 457.06427 209.2
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