CID 53404564

Ethyl 2-cyano-4,4-dimethoxybutanoate

Structural Information

Molecular Formula

C₉H₁₅NO₄

SMILES

CCOC(=O)C(CC(OC)OC)C#N

InChI

InChI=1S/C9H15NO4/c1-4-14-9(11)7(6-10)5-8(12-2)13-3/h7-8H,4-5H2,1-3H3

InChIKey

QFVOXVBEBBZZLJ-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-4,4-dimethoxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 201.10011 Da
Monoisotopic Mass: 0.6
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]+	202.10739	142.4
[M+Na]+	224.08933	150.1
[M+NH4]+	219.13393	144.8
[M+K]+	240.06327	144.1
[M-H]-	200.09283	133.0
[M+Na-2H]-	222.07478	141.7
[M]+	201.09956	139.6
[M]-	201.10066	139.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe