CID 70968

1-(5-methyl-2-furanyl)-1,2-propanedione

Structural Information

Molecular Formula
C8H8O3
SMILES
CC1=CC=C(O1)C(=O)C(=O)C
InChI
InChI=1S/C8H8O3/c1-5-3-4-7(11-5)8(10)6(2)9/h3-4H,1-2H3
InChIKey
CSILYJHAPLAXTQ-UHFFFAOYSA-N
Compound name
1-(5-methylfuran-2-yl)propane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

17
Patents

152.04735 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.054626 128.3
[M+Na]+ 175.036568 137.0
[M-H]- 151.040074 133.2
[M+NH4]+ 170.081173 150.0
[M+K]+ 191.010508 137.7
[M+H-H2O]+ 135.044610 123.6
[M+HCOO]- 197.045551 152.1
[M+CH3COO]- 211.061201 175.5
[M+Na-2H]- 173.022016 132.7
[M]+ 152.04680142 131.2
[M]- 152.04789858 131.2
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