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
3
Annotation Hits

0
References

33
Patents

138.0317 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 139.038976 124.6
[M+Na]+ 161.020918 132.8
[M-H]- 137.024424 129.2
[M+NH4]+ 156.065523 146.5
[M+K]+ 176.994858 133.8
[M+H-H2O]+ 121.028960 119.8
[M+HCOO]- 183.029901 148.7
[M+CH3COO]- 197.045551 171.3
[M+Na-2H]- 159.006366 130.2
[M]+ 138.03115142 126.7
[M]- 138.03224858 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