CID 121779

5-butylfuran-2(5h)-one

Structural Information

Molecular Formula

C₈H₁₂O₂

SMILES

CCCCC1C=CC(=O)O1

InChI

InChI=1S/C8H12O2/c1-2-3-4-7-5-6-8(9)10-7/h5-7H,2-4H2,1H3

InChIKey

KGJZBUMJSZTLTA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 16
Patents: 140.08372 Da
Monoisotopic Mass: 2.0
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]+	141.090996	127.8
[M+Na]+	163.072938	135.8
[M-H]-	139.076444	132.0
[M+NH4]+	158.117543	150.2
[M+K]+	179.046878	135.9
[M+H-H2O]+	123.080980	123.1
[M+HCOO]-	185.081921	151.7
[M+CH3COO]-	199.097571	173.0
[M+Na-2H]-	161.058386	133.7
[M]+	140.08317142	129.8
[M]-	140.08426858	129.8

Literature stripe

literature stripe

Patent stripe

patents stripe