CID 165916020

Tert-butyl 4-cyano-4-(3-oxopropyl)piperidine-1-carboxylate

Structural Information

Molecular Formula

C₁₄H₂₂N₂O₃

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)(CCC=O)C#N

InChI

InChI=1S/C14H22N2O3/c1-13(2,3)19-12(18)16-8-6-14(11-15,7-9-16)5-4-10-17/h10H,4-9H2,1-3H3

InChIKey

PWZNOVSBDXYUFW-UHFFFAOYSA-N

Compound name

tert-butyl 4-cyano-4-(3-oxopropyl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 266.16306 Da
Monoisotopic Mass: 0.9
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]+	267.170336	161.5
[M+Na]+	289.152278	168.7
[M-H]-	265.155784	162.9
[M+NH4]+	284.196883	177.1
[M+K]+	305.126218	166.4
[M+H-H2O]+	249.160320	149.4
[M+HCOO]-	311.161261	174.6
[M+CH3COO]-	325.176911	206.3
[M+Na-2H]-	287.137726	164.6
[M]+	266.16251142	156.8
[M]-	266.16360858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe