CID 42614433

Ethyl 2-amino-2-ethyloctanoate

Structural Information

Molecular Formula

C₁₂H₂₅NO₂

SMILES

CCCCCCC(CC)(C(=O)OCC)N

InChI

InChI=1S/C12H25NO2/c1-4-7-8-9-10-12(13,5-2)11(14)15-6-3/h4-10,13H2,1-3H3

InChIKey

BWFGKSUCLYNHHE-UHFFFAOYSA-N

Compound name

ethyl 2-amino-2-ethyloctanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 215.18852 Da
Monoisotopic Mass: 3.2
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]+	216.195796	156.0
[M+Na]+	238.177738	160.4
[M-H]-	214.181244	155.0
[M+NH4]+	233.222343	174.4
[M+K]+	254.151678	159.4
[M+H-H2O]+	198.185780	150.6
[M+HCOO]-	260.186721	176.4
[M+CH3COO]-	274.202371	193.0
[M+Na-2H]-	236.163186	158.5
[M]+	215.18797142	158.7
[M]-	215.18906858	158.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.