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
2
Annotation Hits

0
References

13
Patents

152.04735 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 153.05463 128.3
[M+Na]+ 175.03657 137.0
[M-H]- 151.04007 133.2
[M+NH4]+ 170.08117 150.0
[M+K]+ 191.01051 137.7
[M+H-H2O]+ 135.04461 123.6
[M+HCOO]- 197.04555 152.1
[M+CH3COO]- 211.06120 175.5
[M+Na-2H]- 173.02202 132.7
[M]+ 152.04680 131.2
[M]- 152.04790 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