CID 107210

Ethyl 2-oxocyclononanecarboxylate

Structural Information

Molecular Formula

C₁₂H₂₀O₃

SMILES

CCOC(=O)C1CCCCCCCC1=O

InChI

InChI=1S/C12H20O3/c1-2-15-12(14)10-8-6-4-3-5-7-9-11(10)13/h10H,2-9H2,1H3

InChIKey

ZNYACCYOKFCOOU-UHFFFAOYSA-N

Compound name

ethyl 2-oxocyclononane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 212.14125 Da
Monoisotopic Mass: 3.0
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]+	213.148526	186.6
[M+Na]+	235.130468	188.8
[M-H]-	211.133974	186.7
[M+NH4]+	230.175073	187.0
[M+K]+	251.104408	186.6
[M+H-H2O]+	195.138510	178.3
[M+HCOO]-	257.139451	187.8
[M+CH3COO]-	271.155101	188.6
[M+Na-2H]-	233.115916	189.9
[M]+	212.14070142	187.3
[M]-	212.14179858	187.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe