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	136.0
[M+Na]+	206.07876	144.2
[M-H]-	182.08226	139.6
[M+NH4]+	201.12336	154.4
[M+K]+	222.05270	143.4
[M+H-H2O]+	166.08680	124.7
[M+HCOO]-	228.08774	152.4
[M+CH3COO]-	242.10339	191.1
[M+Na-2H]-	204.06421	142.4
[M]+	183.08899	130.8
[M]-	183.09009	130.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe