CID 14795463

10369-83-2

Structural Information

Molecular Formula

C₁₂H₂₅NO₂

SMILES

CCCCCC(=O)OCCN(CC)CC

InChI

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

InChIKey

AEIJVYPRKAWFPN-UHFFFAOYSA-N

Compound name

2-(diethylamino)ethyl hexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 884
Patents: 215.18852 Da
Monoisotopic Mass: 2.8
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]+	216.195796	156.0
[M+Na]+	238.177738	160.1
[M-H]-	214.181244	156.7
[M+NH4]+	233.222343	175.1
[M+K]+	254.151678	160.5
[M+H-H2O]+	198.185780	149.7
[M+HCOO]-	260.186721	179.0
[M+CH3COO]-	274.202371	196.9
[M+Na-2H]-	236.163186	158.0
[M]+	215.18797142	161.5
[M]-	215.18906858	161.5

Literature stripe

literature stripe

Patent stripe

patents stripe