CID 13328085

10444-33-4

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

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

InChI

InChI=1S/C9H13NO3/c1-3-13-9(12)8(7(2)11)5-4-6-10/h8H,3-5H2,1-2H3

InChIKey

JFQTXHMZBZRXET-UHFFFAOYSA-N

Compound name

ethyl 2-(2-cyanoethyl)-3-oxobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 29
Patents: 183.08954 Da
Monoisotopic Mass: 0.4
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]+	184.096816	139.2
[M+Na]+	206.078758	147.0
[M-H]-	182.082264	139.9
[M+NH4]+	201.123363	157.1
[M+K]+	222.052698	147.2
[M+H-H2O]+	166.086800	127.7
[M+HCOO]-	228.087741	157.1
[M+CH3COO]-	242.103391	195.5
[M+Na-2H]-	204.064206	141.3
[M]+	183.08899142	137.3
[M]-	183.09008858	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe