CID 61342

Heptyl octanoate

Structural Information

Molecular Formula

C₁₅H₃₀O₂

SMILES

CCCCCCCC(=O)OCCCCCCC

InChI

InChI=1S/C15H30O2/c1-3-5-7-9-11-13-15(16)17-14-12-10-8-6-4-2/h3-14H2,1-2H3

InChIKey

TZXWLJYLYILFGM-UHFFFAOYSA-N

Compound name

heptyl octanoate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 300
Patents: 242.22458 Da
Monoisotopic Mass: 5.9
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]+	243.23186	163.5
[M+Na]+	265.21380	172.1
[M+NH4]+	260.25840	169.9
[M+K]+	281.18774	164.8
[M-H]-	241.21730	162.4
[M+Na-2H]-	263.19925	165.0
[M]+	242.22403	164.2
[M]-	242.22513	164.2

Literature stripe

literature stripe

Patent stripe

patents stripe