CID 516773

Octyl [?]carboxylate

Structural Information

Molecular Formula

C₂₀H₃₄O₂

SMILES

CCCCCCCCOC(=O)C12CCCC3C1CCC(C3)C2

InChI

InChI=1S/C20H34O2/c1-2-3-4-5-6-7-13-22-19(21)20-12-8-9-17-14-16(15-20)10-11-18(17)20/h16-18H,2-15H2,1H3

InChIKey

JMOPCGJYRNWZAE-UHFFFAOYSA-N

Compound name

octyl tricyclo[5.3.1.03,8]undecane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 306.2559 Da
Monoisotopic Mass: 6.8
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]+	307.263176	178.8
[M+Na]+	329.245118	177.9
[M-H]-	305.248624	175.2
[M+NH4]+	324.289723	199.5
[M+K]+	345.219058	173.9
[M+H-H2O]+	289.253160	171.2
[M+HCOO]-	351.254101	184.5
[M+CH3COO]-	365.269751	212.3
[M+Na-2H]-	327.230566	183.4
[M]+	306.25535142	179.1
[M]-	306.25644858	179.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.