CID 74038

1-(2-furyl)propane-1,2-dione

Structural Information

Molecular Formula
C7H6O3
SMILES
CC(=O)C(=O)C1=CC=CO1
InChI
InChI=1S/C7H6O3/c1-5(8)7(9)6-3-2-4-10-6/h2-4H,1H3
InChIKey
JXZJRYDTSDCGLO-UHFFFAOYSA-N
Compound name
1-(furan-2-yl)propane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

31
Patents

138.0317 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.03898 124.6
[M+Na]+ 161.02092 132.8
[M-H]- 137.02442 129.2
[M+NH4]+ 156.06552 146.5
[M+K]+ 176.99486 133.8
[M+H-H2O]+ 121.02896 119.8
[M+HCOO]- 183.02990 148.7
[M+CH3COO]- 197.04555 171.3
[M+Na-2H]- 159.00637 130.2
[M]+ 138.03115 126.7
[M]- 138.03225 126.7
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