CID 65911115

Ethyl 3-amino-3-cycloheptylpropanoate

Structural Information

Molecular Formula

C₁₂H₂₃NO₂

SMILES

CCOC(=O)CC(C1CCCCCC1)N

InChI

InChI=1S/C12H23NO2/c1-2-15-12(14)9-11(13)10-7-5-3-4-6-8-10/h10-11H,2-9,13H2,1H3

InChIKey

WBJKCQALBSMNTD-UHFFFAOYSA-N

Compound name

ethyl 3-amino-3-cycloheptylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 213.17288 Da
Monoisotopic Mass: 2.5
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]+	214.180156	147.1
[M+Na]+	236.162098	147.3
[M-H]-	212.165604	149.7
[M+NH4]+	231.206703	163.4
[M+K]+	252.136038	151.1
[M+H-H2O]+	196.170140	141.2
[M+HCOO]-	258.171081	164.7
[M+CH3COO]-	272.186731	191.2
[M+Na-2H]-	234.147546	147.5
[M]+	213.17233142	139.9
[M]-	213.17342858	139.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.