CID 12168

1-(2-furyl)-1,3-butanedione

Structural Information

Molecular Formula
C8H8O3
SMILES
CC(=O)CC(=O)C1=CC=CO1
InChI
InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3
InChIKey
GPYKJDYMMUIUFG-UHFFFAOYSA-N
Compound name
1-(furan-2-yl)butane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

1
References

1276
Patents

152.04735 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05463 129.4
[M+Na]+ 175.03657 137.2
[M-H]- 151.04007 133.9
[M+NH4]+ 170.08117 150.8
[M+K]+ 191.01051 137.9
[M+H-H2O]+ 135.04461 124.4
[M+HCOO]- 197.04555 153.2
[M+CH3COO]- 211.06120 174.3
[M+Na-2H]- 173.02202 134.5
[M]+ 152.04680 131.9
[M]- 152.04790 131.9
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