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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	153.05463	129.7
[M+Na]+	175.03657	140.6
[M+NH4]+	170.08117	137.1
[M+K]+	191.01051	138.5
[M-H]-	151.04007	131.1
[M+Na-2H]-	173.02202	133.8
[M]+	152.04680	131.4
[M]-	152.04790	131.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe