CID 537388

4-hydroxy-3-propyl-2-hexanone

Structural Information

Molecular Formula

C₉H₁₈O₂

SMILES

CCCC(C(CC)O)C(=O)C

InChI

InChI=1S/C9H18O2/c1-4-6-8(7(3)10)9(11)5-2/h8-9,11H,4-6H2,1-3H3

InChIKey

NVGTWDAPVVDCRI-UHFFFAOYSA-N

Compound name

4-hydroxy-3-propylhexan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	138.7
[M+Na]+	181.119898	144.0
[M-H]-	157.123404	137.4
[M+NH4]+	176.164503	159.0
[M+K]+	197.093838	143.8
[M+H-H2O]+	141.127940	134.2
[M+HCOO]-	203.128881	157.8
[M+CH3COO]-	217.144531	179.2
[M+Na-2H]-	179.105346	139.9
[M]+	158.13013142	139.5
[M]-	158.13122858	139.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.