CID 5362570

1-hydroxy-3-nonanone

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCCCCCC(=O)CCO

InChI

InChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3

InChIKey

KCTDZLVBGWXNSQ-UHFFFAOYSA-N

Compound name

1-hydroxynonan-3-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 34
Patents: 158.13068 Da
Monoisotopic Mass: 1.6
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]+	159.137956	138.4
[M+Na]+	181.119898	144.0
[M-H]-	157.123404	136.8
[M+NH4]+	176.164503	158.7
[M+K]+	197.093838	142.9
[M+H-H2O]+	141.127940	133.6
[M+HCOO]-	203.128881	159.4
[M+CH3COO]-	217.144531	177.4
[M+Na-2H]-	179.105346	142.1
[M]+	158.13013142	140.5
[M]-	158.13122858	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe