CID 589365

Nonyl octanoate

Structural Information

Molecular Formula

C₁₇H₃₄O₂

SMILES

CCCCCCCCCOC(=O)CCCCCCC

InChI

InChI=1S/C17H34O2/c1-3-5-7-9-10-12-14-16-19-17(18)15-13-11-8-6-4-2/h3-16H2,1-2H3

InChIKey

HSGQXSBXGSRINJ-UHFFFAOYSA-N

Compound name

nonyl octanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 779
Patents: 270.2559 Da
Monoisotopic Mass: 7.1
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]+	271.263176	174.7
[M+Na]+	293.245118	177.5
[M-H]-	269.248624	173.0
[M+NH4]+	288.289723	191.3
[M+K]+	309.219058	175.2
[M+H-H2O]+	253.253160	168.1
[M+HCOO]-	315.254101	194.5
[M+CH3COO]-	329.269751	203.5
[M+Na-2H]-	291.230566	174.6
[M]+	270.25535142	181.6
[M]-	270.25644858	181.6

Literature stripe

literature stripe

Patent stripe

patents stripe