CID 59323

1-acetonyl-4-phenylisonipecotic acid ethyl ester

Structural Information

Molecular Formula
C17H23NO3
SMILES
CCOC(=O)C1(CCN(CC1)CC(=O)C)C2=CC=CC=C2
InChI
InChI=1S/C17H23NO3/c1-3-21-16(20)17(15-7-5-4-6-8-15)9-11-18(12-10-17)13-14(2)19/h4-8H,3,9-13H2,1-2H3
InChIKey
MSRCHHJMIZQCQD-UHFFFAOYSA-N
Compound name
ethyl 1-(2-oxopropyl)-4-phenylpiperidine-4-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

289.1678 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 290.175076 169.5
[M+Na]+ 312.157018 173.5
[M-H]- 288.160524 173.6
[M+NH4]+ 307.201623 185.0
[M+K]+ 328.130958 171.2
[M+H-H2O]+ 272.165060 161.3
[M+HCOO]- 334.166001 186.2
[M+CH3COO]- 348.181651 200.8
[M+Na-2H]- 310.142466 171.1
[M]+ 289.16725142 168.1
[M]- 289.16834858 168.1
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.