CID 4151505

Ethyl 2-cyano-4,4-diethoxybutyrate

Structural Information

Molecular Formula

C₁₁H₁₉NO₄

SMILES

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

InChI

InChI=1S/C11H19NO4/c1-4-14-10(15-5-2)7-9(8-12)11(13)16-6-3/h9-10H,4-7H2,1-3H3

InChIKey

AHKACZDKUNMFBD-UHFFFAOYSA-N

Compound name

ethyl 2-cyano-4,4-diethoxybutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 399
Patents: 229.13141 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]+	230.13869	150.2
[M+Na]+	252.12063	157.6
[M+NH4]+	247.16523	152.3
[M+K]+	268.09457	151.2
[M-H]-	228.12413	140.7
[M+Na-2H]-	250.10608	149.1
[M]+	229.13086	147.4
[M]-	229.13196	147.4

Literature stripe

literature stripe

Patent stripe

patents stripe