CID 28896557

1-(furan-2-yl)pentane-1,3-dione

Structural Information

Molecular Formula
C9H10O3
SMILES
CCC(=O)CC(=O)C1=CC=CO1
InChI
InChI=1S/C9H10O3/c1-2-7(10)6-8(11)9-4-3-5-12-9/h3-5H,2,6H2,1H3
InChIKey
GLZJLELNCAOUIG-UHFFFAOYSA-N
Compound name
1-(furan-2-yl)pentane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

166.06299 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.070266 134.3
[M+Na]+ 189.052208 141.7
[M-H]- 165.055714 138.6
[M+NH4]+ 184.096813 155.1
[M+K]+ 205.026148 142.1
[M+H-H2O]+ 149.060250 129.1
[M+HCOO]- 211.061191 157.7
[M+CH3COO]- 225.076841 177.3
[M+Na-2H]- 187.037656 138.7
[M]+ 166.06244142 137.1
[M]- 166.06353858 137.1
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