CID 423728

Diethyl dl-aspartate

Structural Information

Molecular Formula

C₈H₁₅NO₄

SMILES

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

InChI

InChI=1S/C8H15NO4/c1-3-12-7(10)5-6(9)8(11)13-4-2/h6H,3-5,9H2,1-2H3

InChIKey

HMNXRLQSCJJMBT-UHFFFAOYSA-N

Compound name

diethyl 2-aminobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 575
Patents: 189.10011 Da
Monoisotopic Mass: -0.2
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]+	190.10739	142.4
[M+Na]+	212.08933	149.1
[M+NH4]+	207.13393	147.5
[M+K]+	228.06327	146.7
[M-H]-	188.09283	139.7
[M+Na-2H]-	210.07478	142.9
[M]+	189.09956	141.9
[M]-	189.10066	141.9

Literature stripe

literature stripe

Patent stripe

patents stripe