CID 59319

Isonipecotic acid, 4-phenyl-1-phenylcarbamoyl-, ethyl ester

Structural Information

Molecular Formula
C21H24N2O3
SMILES
CCOC(=O)C1(CCN(CC1)C(=O)NC2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H24N2O3/c1-2-26-19(24)21(17-9-5-3-6-10-17)13-15-23(16-14-21)20(25)22-18-11-7-4-8-12-18/h3-12H,2,13-16H2,1H3,(H,22,25)
InChIKey
HPJHYOXTAUCLAH-UHFFFAOYSA-N
Compound name
ethyl 4-phenyl-1-(phenylcarbamoyl)piperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.17868 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.185956 185.9
[M+Na]+ 375.167898 188.5
[M-H]- 351.171404 192.7
[M+NH4]+ 370.212503 197.8
[M+K]+ 391.141838 184.8
[M+H-H2O]+ 335.175940 175.4
[M+HCOO]- 397.176881 203.5
[M+CH3COO]- 411.192531 212.5
[M+Na-2H]- 373.153346 188.2
[M]+ 352.17813142 182.2
[M]- 352.17922858 182.2
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.