CID 423728

Dtxsid70885886

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

2
Annotation Hits: 2
References: 628
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]+	190.107386	142.6
[M+Na]+	212.089328	148.1
[M-H]-	188.092834	142.2
[M+NH4]+	207.133933	161.6
[M+K]+	228.063268	149.1
[M+H-H2O]+	172.097370	137.1
[M+HCOO]-	234.098311	164.6
[M+CH3COO]-	248.113961	184.9
[M+Na-2H]-	210.074776	144.0
[M]+	189.09956142	145.1
[M]-	189.10065858	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe