CID 3000232

At 61

Structural Information

Molecular Formula
C21H21ClN2O2
SMILES
C1CCN(CC1)C(=O)/C(=C(/C2=CC=CC=C2)\Cl)/NC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H21ClN2O2/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
FGCZYICKZZNEEU-VHEBQXMUSA-N
Compound name
N-[(E)-1-chloro-3-oxo-1-phenyl-3-piperidin-1-ylprop-1-en-2-yl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

438
Patents

368.12915 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.13643 186.5
[M+Na]+ 391.11837 187.8
[M-H]- 367.12187 192.6
[M+NH4]+ 386.16297 196.2
[M+K]+ 407.09231 181.9
[M+H-H2O]+ 351.12641 176.8
[M+HCOO]- 413.12735 197.7
[M+CH3COO]- 427.14300 214.3
[M+Na-2H]- 389.10382 185.9
[M]+ 368.12860 181.5
[M]- 368.12970 181.5
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