CID 11805227

4,4-diethoxy-3-hydroxybutanenitrile

Structural Information

Molecular Formula

C₈H₁₅NO₃

SMILES

CCOC(C(CC#N)O)OCC

InChI

InChI=1S/C8H15NO3/c1-3-11-8(12-4-2)7(10)5-6-9/h7-8,10H,3-5H2,1-2H3

InChIKey

DKSXFLVRPHPQLX-UHFFFAOYSA-N

Compound name

4,4-diethoxy-3-hydroxybutanenitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 173.1052 Da
Monoisotopic Mass: -0.1
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]+	174.11248	136.9
[M+Na]+	196.09442	145.0
[M+NH4]+	191.13902	139.9
[M+K]+	212.06836	138.3
[M-H]-	172.09792	127.9
[M+Na-2H]-	194.07987	136.7
[M]+	173.10465	134.3
[M]-	173.10575	134.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.