CID 6338688

1-piperidinecarboxylic acid, 4-oxo-3,5-bis(phenyl- methylene)-, ethyl ester

Structural Information

Molecular Formula
C22H21NO3
SMILES
CCOC(=O)N1C/C(=C\C2=CC=CC=C2)/C(=O)/C(=C\C3=CC=CC=C3)/C1
InChI
InChI=1S/C22H21NO3/c1-2-26-22(25)23-15-19(13-17-9-5-3-6-10-17)21(24)20(16-23)14-18-11-7-4-8-12-18/h3-14H,2,15-16H2,1H3/b19-13-,20-14+
InChIKey
DJIOYGAIBLADNB-LRVMPXQBSA-N
Compound name
ethyl (3Z,5E)-3,5-dibenzylidene-4-oxopiperidine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.15213 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.15941 184.5
[M+Na]+ 370.14135 189.5
[M-H]- 346.14485 191.8
[M+NH4]+ 365.18595 195.6
[M+K]+ 386.11529 183.5
[M+H-H2O]+ 330.14939 174.2
[M+HCOO]- 392.15033 202.2
[M+CH3COO]- 406.16598 210.4
[M+Na-2H]- 368.12680 184.4
[M]+ 347.15158 181.4
[M]- 347.15268 181.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.