CID 22061355

30431-99-3

Structural Information

Molecular Formula

C₉H₁₃NO₃

SMILES

CCOC(=O)C1(CCOCC1)C#N

InChI

InChI=1S/C9H13NO3/c1-2-13-8(11)9(7-10)3-5-12-6-4-9/h2-6H2,1H3

InChIKey

KYBMUZAFAFBJFQ-UHFFFAOYSA-N

Compound name

ethyl 4-cyanooxane-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 51
Patents: 183.08954 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]+	184.09682	140.5
[M+Na]+	206.07876	149.9
[M+NH4]+	201.12336	145.7
[M+K]+	222.05270	140.7
[M-H]-	182.08226	135.0
[M+Na-2H]-	204.06421	143.1
[M]+	183.08899	139.4
[M]-	183.09009	139.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe