CID 100689

1-(furan-3-yl)pentane-1,4-dione

Structural Information

Molecular Formula
C9H10O3
SMILES
CC(=O)CCC(=O)C1=COC=C1
InChI
InChI=1S/C9H10O3/c1-7(10)2-3-9(11)8-4-5-12-6-8/h4-6H,2-3H2,1H3
InChIKey
VUENWDJSJYJARL-UHFFFAOYSA-N
Compound name
1-(furan-3-yl)pentane-1,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

51
Patents

166.06299 Da
Monoisotopic Mass

0.7
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

literature stripe

Patent stripe

patents stripe