CID 3002811

Chembl419124

Structural Information

Molecular Formula
C22H22BrN3O4
SMILES
CC1=CC=CC=C1/C(=C(/C(=O)N2CCCCC2)\NC(=O)C3=CC=C(C=C3)[N+](=O)[O-])/Br
InChI
InChI=1S/C22H22BrN3O4/c1-15-7-3-4-8-18(15)19(23)20(22(28)25-13-5-2-6-14-25)24-21(27)16-9-11-17(12-10-16)26(29)30/h3-4,7-12H,2,5-6,13-14H2,1H3,(H,24,27)/b20-19+
InChIKey
KGFOJNOJYVTDGC-FMQUCBEESA-N
Compound name
N-[(E)-1-bromo-1-(2-methylphenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

471.07938 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.08666 202.8
[M+Na]+ 494.06860 204.8
[M-H]- 470.07210 211.2
[M+NH4]+ 489.11320 210.6
[M+K]+ 510.04254 189.5
[M+H-H2O]+ 454.07664 202.5
[M+HCOO]- 516.07758 216.6
[M+CH3COO]- 530.09323 224.2
[M+Na-2H]- 492.05405 203.3
[M]+ 471.07883 214.3
[M]- 471.07993 214.3
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