CID 3044658

Butyl 4-amino-1-(p-chlorobenzyl)-4-piperidinecarboxylate dioxalate

Structural Information

Molecular Formula

C₁₇H₂₅ClN₂O₂

SMILES

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

InChI

InChI=1S/C17H25ClN2O2/c1-2-3-12-22-16(21)17(19)8-10-20(11-9-17)13-14-4-6-15(18)7-5-14/h4-7H,2-3,8-13,19H2,1H3

InChIKey

ZKCOIBAVPKRUTK-UHFFFAOYSA-N

Compound name

butyl 4-amino-1-[(4-chlorophenyl)methyl]piperidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 324.16046 Da
Monoisotopic Mass: 3.0
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]+	325.167736	177.4
[M+Na]+	347.149678	182.3
[M-H]-	323.153184	181.0
[M+NH4]+	342.194283	192.3
[M+K]+	363.123618	177.4
[M+H-H2O]+	307.157720	169.8
[M+HCOO]-	369.158661	190.7
[M+CH3COO]-	383.174311	207.9
[M+Na-2H]-	345.135126	178.4
[M]+	324.15991142	176.8
[M]-	324.16100858	176.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe