CID 23286216

1-(oxolan-2-yl)butane-1,3-dione

Structural Information

Molecular Formula
C8H12O3
SMILES
CC(=O)CC(=O)C1CCCO1
InChI
InChI=1S/C8H12O3/c1-6(9)5-7(10)8-3-2-4-11-8/h8H,2-5H2,1H3
InChIKey
YYDVKDWZJIHSPW-UHFFFAOYSA-N
Compound name
1-(oxolan-2-yl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

156.07864 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.08592 133.3
[M+Na]+ 179.06786 139.0
[M-H]- 155.07136 137.0
[M+NH4]+ 174.11246 154.3
[M+K]+ 195.04180 140.1
[M+H-H2O]+ 139.07590 128.4
[M+HCOO]- 201.07684 154.1
[M+CH3COO]- 215.09249 175.1
[M+Na-2H]- 177.05331 136.4
[M]+ 156.07809 132.9
[M]- 156.07919 132.9
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

patents stripe