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

4
Annotation Hits: 0
References: 656
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]+	271.26318	172.3
[M+Na]+	293.24512	180.5
[M+NH4]+	288.28972	178.4
[M+K]+	309.21906	172.6
[M-H]-	269.24862	171.1
[M+Na-2H]-	291.23057	173.2
[M]+	270.25535	172.9
[M]-	270.25645	172.9

Literature stripe

literature stripe

Patent stripe

patents stripe