CID 227421

Ethyl 2-oxocyclooctane-1-carboxylate

Structural Information

Molecular Formula

C₁₁H₁₈O₃

SMILES

CCOC(=O)C1CCCCCCC1=O

InChI

InChI=1S/C11H18O3/c1-2-14-11(13)9-7-5-3-4-6-8-10(9)12/h9H,2-8H2,1H3

InChIKey

OJCDCHCBNASPBS-UHFFFAOYSA-N

Compound name

ethyl 2-oxocyclooctane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 146
Patents: 198.1256 Da
Monoisotopic Mass: 2.5
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]+	199.13288	150.4
[M+Na]+	221.11482	154.4
[M-H]-	197.11832	152.0
[M+NH4]+	216.15942	159.2
[M+K]+	237.08876	155.1
[M+H-H2O]+	181.12286	147.0
[M+HCOO]-	243.12380	159.1
[M+CH3COO]-	257.13945	222.5
[M+Na-2H]-	219.10027	149.7
[M]+	198.12505	149.4
[M]-	198.12615	149.4

Literature stripe

literature stripe

Patent stripe

patents stripe