CID 3044640

4-piperidinecarboxylic acid, 4-amino-1-(phenylmethyl)-, 2-methylpropyl ester, ethanedioate (1:2)

Structural Information

Molecular Formula

C₁₇H₂₆N₂O₂

SMILES

CC(C)COC(=O)C1(CCN(CC1)CC2=CC=CC=C2)N

InChI

InChI=1S/C17H26N2O2/c1-14(2)13-21-16(20)17(18)8-10-19(11-9-17)12-15-6-4-3-5-7-15/h3-7,14H,8-13,18H2,1-2H3

InChIKey

IXHLIDCDOYPEBL-UHFFFAOYSA-N

Compound name

2-methylpropyl 4-amino-1-benzylpiperidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 290.19943 Da
Monoisotopic Mass: 2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	291.206706	172.2
[M+Na]+	313.188648	175.1
[M-H]-	289.192154	175.6
[M+NH4]+	308.233253	187.2
[M+K]+	329.162588	172.5
[M+H-H2O]+	273.196690	163.9
[M+HCOO]-	335.197631	188.9
[M+CH3COO]-	349.213281	203.9
[M+Na-2H]-	311.174096	173.1
[M]+	290.19888142	168.4
[M]-	290.19997858	168.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe