CID 12168

1-(2-furyl)-1,3-butanedione

Structural Information

Molecular Formula

C₈H₈O₃

SMILES

CC(=O)CC(=O)C1=CC=CO1

InChI

InChI=1S/C8H8O3/c1-6(9)5-7(10)8-3-2-4-11-8/h2-4H,5H2,1H3

InChIKey

GPYKJDYMMUIUFG-UHFFFAOYSA-N

Compound name

1-(furan-2-yl)butane-1,3-dione

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 677
Patents: 152.04735 Da
Monoisotopic Mass: 0.4
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	130.3
[M+Na]+	175.03657	140.8
[M+NH4]+	170.08117	137.7
[M+K]+	191.01051	138.5
[M-H]-	151.04007	131.6
[M+Na-2H]-	173.02202	134.6
[M]+	152.04680	131.9
[M]-	152.04790	131.9

Literature stripe

literature stripe

Patent stripe

patents stripe