CID 50853139

887591-65-3

Structural Information

Molecular Formula

C₁₃H₂₃NO₄

SMILES

CCC1(CCCN(C1)C(=O)OC(C)(C)C)C(=O)O

InChI

InChI=1S/C13H23NO4/c1-5-13(10(15)16)7-6-8-14(9-13)11(17)18-12(2,3)4/h5-9H2,1-4H3,(H,15,16)

InChIKey

NKZAZUYDWWUQBL-UHFFFAOYSA-N

Compound name

3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 85
Patents: 257.16272 Da
Monoisotopic Mass: 1.8
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]+	258.169996	160.1
[M+Na]+	280.151938	164.8
[M-H]-	256.155444	160.2
[M+NH4]+	275.196543	177.1
[M+K]+	296.125878	164.4
[M+H-H2O]+	240.159980	155.2
[M+HCOO]-	302.160921	174.0
[M+CH3COO]-	316.176571	191.8
[M+Na-2H]-	278.137386	162.3
[M]+	257.16217142	159.1
[M]-	257.16326858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe