CID 62900

Oaklactone

Structural Information

Molecular Formula

C₉H₁₆O₂

SMILES

CCCCC1C(CC(=O)O1)C

InChI

InChI=1S/C9H16O2/c1-3-4-5-8-7(2)6-9(10)11-8/h7-8H,3-6H2,1-2H3

InChIKey

WNVCMFHPRIBNCW-UHFFFAOYSA-N

Compound name

5-butyl-4-methyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 9
References: 2348
Patents: 156.11504 Da
Monoisotopic Mass: 2.5
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]+	157.122316	133.8
[M+Na]+	179.104258	141.3
[M-H]-	155.107764	137.9
[M+NH4]+	174.148863	155.8
[M+K]+	195.078198	141.3
[M+H-H2O]+	139.112300	129.3
[M+HCOO]-	201.113241	155.9
[M+CH3COO]-	215.128891	177.5
[M+Na-2H]-	177.089706	137.6
[M]+	156.11449142	135.1
[M]-	156.11558858	135.1

Literature stripe

literature stripe

Patent stripe

patents stripe