CID 36654

5-butyl-2(3h)-furanone

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCCCC1=CCC(=O)O1

InChI

InChI=1S/C8H12O2/c1-2-3-4-7-5-6-8(9)10-7/h5H,2-4,6H2,1H3

InChIKey

QTLGKYQQIZFPIE-UHFFFAOYSA-N

Compound name

5-butyl-3H-furan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 140.08372 Da
Monoisotopic Mass: 1.9
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]+	141.09100	127.8
[M+Na]+	163.07294	135.8
[M-H]-	139.07644	132.0
[M+NH4]+	158.11754	150.2
[M+K]+	179.04688	135.9
[M+H-H2O]+	123.08098	123.1
[M+HCOO]-	185.08192	151.7
[M+CH3COO]-	199.09757	173.0
[M+Na-2H]-	161.05839	133.7
[M]+	140.08317	129.8
[M]-	140.08427	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe