CID 46635

Ethyl 2-cyano-3-ethoxy-2-butenoate

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

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

InChI

InChI=1S/C9H13NO3/c1-4-12-7(3)8(6-10)9(11)13-5-2/h4-5H2,1-3H3

InChIKey

YKXFOGAYPIPTKF-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-ethoxybut-2-enoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 234
Patents: 183.08954 Da
Monoisotopic Mass: 1.4
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	139.5
[M+Na]+	206.078758	147.4
[M-H]-	182.082264	140.2
[M+NH4]+	201.123363	157.5
[M+K]+	222.052698	147.6
[M+H-H2O]+	166.086800	128.0
[M+HCOO]-	228.087741	157.5
[M+CH3COO]-	242.103391	194.9
[M+Na-2H]-	204.064206	141.6
[M]+	183.08899142	137.6
[M]-	183.09008858	137.6

Literature stripe

literature stripe

Patent stripe

patents stripe