CID 78943

Dtxsid4059097

Structural Information

Molecular Formula

C₈H₁₁NO₃

SMILES

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

InChI

InChI=1S/C8H11NO3/c1-3-11-6-7(5-9)8(10)12-4-2/h6H,3-4H2,1-2H3

InChIKey

KTMGNAIGXYODKQ-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-3-ethoxyprop-2-enoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 2817
Patents: 169.0739 Da
Monoisotopic Mass: 1.0
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]+	170.081176	134.4
[M+Na]+	192.063118	142.9
[M-H]-	168.066624	135.2
[M+NH4]+	187.107723	153.0
[M+K]+	208.037058	143.0
[M+H-H2O]+	152.071160	123.0
[M+HCOO]-	214.072101	153.6
[M+CH3COO]-	228.087751	191.4
[M+Na-2H]-	190.048566	138.2
[M]+	169.07335142	132.8
[M]-	169.07444858	132.8

Literature stripe

literature stripe

Patent stripe

patents stripe