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]+ 157.085916 130.9
[M+Na]+ 179.067858 139.3
[M-H]- 155.071364 134.1
[M+NH4]+ 174.112463 152.1
[M+K]+ 195.041798 138.9
[M+H-H2O]+ 139.075900 126.5
[M+HCOO]- 201.076841 153.5
[M+CH3COO]- 215.092491 173.5
[M+Na-2H]- 177.053306 135.7
[M]+ 156.07809142 132.8
[M]- 156.07918858 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.