CID 13864714

1-hydroxy-3-octanone

Structural Information

Molecular Formula

C₈H₁₆O₂

SMILES

CCCCCC(=O)CCO

InChI

InChI=1S/C8H16O2/c1-2-3-4-5-8(10)6-7-9/h9H,2-7H2,1H3

InChIKey

VGFJNJIGFHOBEJ-UHFFFAOYSA-N

Compound name

1-hydroxyoctan-3-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 143
Patents: 144.11504 Da
Monoisotopic Mass: 1.1
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]+	145.12232	133.0
[M+Na]+	167.10426	142.4
[M+NH4]+	162.14886	140.2
[M+K]+	183.07820	137.1
[M-H]-	143.10776	131.6
[M+Na-2H]-	165.08971	135.7
[M]+	144.11449	133.6
[M]-	144.11559	133.6

Literature stripe

literature stripe

Patent stripe

patents stripe