CID 3002806

Chembl90530

Structural Information

Molecular Formula
C21H20Br2N2O2
SMILES
C1CCN(CC1)C(=O)/C(=C(/C2=CC=CC=C2)\Br)/NC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C21H20Br2N2O2/c22-17-11-9-16(10-12-17)20(26)24-19(18(23)15-7-3-1-4-8-15)21(27)25-13-5-2-6-14-25/h1,3-4,7-12H,2,5-6,13-14H2,(H,24,26)/b19-18+
InChIKey
IQYNOUCSSQAXHF-VHEBQXMUSA-N
Compound name
4-bromo-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

489.98914 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 490.99642 190.3
[M+Na]+ 512.97836 193.5
[M-H]- 488.98186 198.4
[M+NH4]+ 508.02296 200.2
[M+K]+ 528.95230 178.3
[M+H-H2O]+ 472.98640 195.7
[M+HCOO]- 534.98734 199.5
[M+CH3COO]- 549.00299 230.3
[M+Na-2H]- 510.96381 190.4
[M]+ 489.98859 218.4
[M]- 489.98969 218.4
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.