CID 31265

Ethyl hexanoate

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCCCC(=O)OCC

InChI

InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3

InChIKey

SHZIWNPUGXLXDT-UHFFFAOYSA-N

Compound name

ethyl hexanoate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 173
References: 65384
Patents: 144.11504 Da
Monoisotopic Mass: 2.4
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]+	145.12232	132.6
[M+Na]+	167.10426	142.6
[M+NH4]+	162.14886	140.2
[M+K]+	183.07820	137.0
[M-H]-	143.10776	131.8
[M+Na-2H]-	165.08971	135.9
[M]+	144.11449	133.6
[M]-	144.11559	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe