CID 3042716

Hexyl 2-(diethylamino)-2-oxoacetate

Structural Information

Molecular Formula

C₁₂H₂₃NO₃

SMILES

CCCCCCOC(=O)C(=O)N(CC)CC

InChI

InChI=1S/C12H23NO3/c1-4-7-8-9-10-16-12(15)11(14)13(5-2)6-3/h4-10H2,1-3H3

InChIKey

MHDYJJCYEVKSPT-UHFFFAOYSA-N

Compound name

hexyl 2-(diethylamino)-2-oxoacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 229.1678 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]+	230.175076	157.8
[M+Na]+	252.157018	162.2
[M-H]-	228.160524	158.7
[M+NH4]+	247.201623	176.4
[M+K]+	268.130958	162.9
[M+H-H2O]+	212.165060	151.6
[M+HCOO]-	274.166001	180.4
[M+CH3COO]-	288.181651	197.4
[M+Na-2H]-	250.142466	158.7
[M]+	229.16725142	163.3
[M]-	229.16834858	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe