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

5
Annotation Hits: 1
References: 351
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]+	243.231856	165.5
[M+Na]+	265.213798	169.2
[M-H]-	241.217304	164.3
[M+NH4]+	260.258403	183.3
[M+K]+	281.187738	167.4
[M+H-H2O]+	225.221840	159.4
[M+HCOO]-	287.222781	186.1
[M+CH3COO]-	301.238431	197.6
[M+Na-2H]-	263.199246	166.5
[M]+	242.22403142	171.8
[M]-	242.22512858	171.8

Literature stripe

literature stripe

Patent stripe

patents stripe