CID 81272

13433-00-6

Structural Information

Molecular Formula

C₇H₁₃NO₄

SMILES

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

InChI

InChI=1S/C7H13NO4/c1-3-11-6(9)5(8)7(10)12-4-2/h5H,3-4,8H2,1-2H3

InChIKey

WLTCKEHCTUYJGI-UHFFFAOYSA-N

Compound name

diethyl 2-aminopropanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 9
References: 1573
Patents: 175.08446 Da
Monoisotopic Mass: 0.1
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]+	176.091736	138.0
[M+Na]+	198.073678	143.8
[M-H]-	174.077184	137.7
[M+NH4]+	193.118283	157.5
[M+K]+	214.047618	145.1
[M+H-H2O]+	158.081720	132.6
[M+HCOO]-	220.082661	160.2
[M+CH3COO]-	234.098311	181.8
[M+Na-2H]-	196.059126	139.9
[M]+	175.08391142	140.0
[M]-	175.08500858	140.0

Literature stripe

literature stripe

Patent stripe

patents stripe