CID 17537

N,n-dibutylglycine ethyl ester

Structural Information

Molecular Formula

C₁₂H₂₅NO₂

SMILES

CCCCN(CCCC)CC(=O)OCC

InChI

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

InChIKey

OMKBLDWHKBELJV-UHFFFAOYSA-N

Compound name

ethyl 2-(dibutylamino)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 215.18852 Da
Monoisotopic Mass: 3.1
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]+	216.19580	156.0
[M+Na]+	238.17774	160.1
[M-H]-	214.18124	156.7
[M+NH4]+	233.22234	175.1
[M+K]+	254.15168	160.5
[M+H-H2O]+	198.18578	149.7
[M+HCOO]-	260.18672	179.0
[M+CH3COO]-	274.20237	196.9
[M+Na-2H]-	236.16319	158.0
[M]+	215.18797	161.5
[M]-	215.18907	161.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe