CID 228584

Methyl 2-furoylacetate

Structural Information

Molecular Formula

C₈H₈O₄

SMILES

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

InChI

InChI=1S/C8H8O4/c1-11-8(10)5-6(9)7-3-2-4-12-7/h2-4H,5H2,1H3

InChIKey

YGTDKZHHEPVYGJ-UHFFFAOYSA-N

Compound name

methyl 3-(furan-2-yl)-3-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 168.04225 Da
Monoisotopic Mass: 1.0
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]+	169.04953	133.4
[M+Na]+	191.03147	143.4
[M+NH4]+	186.07607	140.2
[M+K]+	207.00541	141.7
[M-H]-	167.03497	134.2
[M+Na-2H]-	189.01692	137.2
[M]+	168.04170	134.7
[M]-	168.04280	134.7

Literature stripe

literature stripe

Patent stripe

patents stripe