CID 291830

Diethyl 2-cyano-3-oxosuccinate

Structural Information

Molecular Formula

C₉H₁₁NO₅

SMILES

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

InChI

InChI=1S/C9H11NO5/c1-3-14-8(12)6(5-10)7(11)9(13)15-4-2/h6H,3-4H2,1-2H3

InChIKey

FTSVKFGREWPODP-UHFFFAOYSA-N

Compound name

diethyl 2-cyano-3-oxobutanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 213.06372 Da
Monoisotopic Mass: 0.7
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]+	214.070996	143.5
[M+Na]+	236.052938	151.2
[M-H]-	212.056444	144.1
[M+NH4]+	231.097543	160.0
[M+K]+	252.026878	152.4
[M+H-H2O]+	196.060980	131.7
[M+HCOO]-	258.061921	161.1
[M+CH3COO]-	272.077571	198.6
[M+Na-2H]-	234.038386	144.6
[M]+	213.06317142	142.9
[M]-	213.06426858	142.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe