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

3
Patents

140.08372 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.