CID 54676120

78128-80-0

Structural Information

Molecular Formula
C8H12O3
SMILES
CCCCC1=C(COC1=O)O
InChI
InChI=1S/C8H12O3/c1-2-3-4-6-7(9)5-11-8(6)10/h9H,2-5H2,1H3
InChIKey
SWHZNVLJBWSGRT-UHFFFAOYSA-N
Compound name
4-butyl-3-hydroxy-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

156.07864 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 130.9
[M+Na]+ 179.06786 139.3
[M-H]- 155.07136 134.1
[M+NH4]+ 174.11246 152.1
[M+K]+ 195.04180 138.9
[M+H-H2O]+ 139.07590 126.5
[M+HCOO]- 201.07684 153.5
[M+CH3COO]- 215.09249 173.5
[M+Na-2H]- 177.05331 135.7
[M]+ 156.07809 132.8
[M]- 156.07919 132.8
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.