CID 14041

Diethyl acetamidomalonate

Structural Information

Molecular Formula

C₉H₁₅NO₅

SMILES

CCOC(=O)C(C(=O)OCC)NC(=O)C

InChI

InChI=1S/C9H15NO5/c1-4-14-8(12)7(10-6(3)11)9(13)15-5-2/h7H,4-5H2,1-3H3,(H,10,11)

InChIKey

ISOLMABRZPQKOV-UHFFFAOYSA-N

Compound name

diethyl 2-acetamidopropanedioate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 17
References: 3876
Patents: 217.09502 Da
Monoisotopic Mass: 0.3
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]+	218.102296	147.7
[M+Na]+	240.084238	152.9
[M-H]-	216.087744	147.8
[M+NH4]+	235.128843	165.7
[M+K]+	256.058178	154.4
[M+H-H2O]+	200.092280	142.0
[M+HCOO]-	262.093221	169.5
[M+CH3COO]-	276.108871	190.0
[M+Na-2H]-	238.069686	148.6
[M]+	217.09447142	151.7
[M]-	217.09556858	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe