CID 54689800

Coumafuryl

Structural Information

Molecular Formula

C₁₇H₁₄O₅

SMILES

CC(=O)CC(C1=CC=CO1)C2=C(C3=CC=CC=C3OC2=O)O

InChI

InChI=1S/C17H14O5/c1-10(18)9-12(13-7-4-8-21-13)15-16(19)11-5-2-3-6-14(11)22-17(15)20/h2-8,12,19H,9H2,1H3

InChIKey

JFIXKFSJCQNGEK-UHFFFAOYSA-N

Compound name

3-[1-(furan-2-yl)-3-oxobutyl]-4-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 6
References: 3973
Patents: 298.08414 Da
Monoisotopic Mass: 1.8
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]+	299.09142	165.2
[M+Na]+	321.07336	174.9
[M-H]-	297.07686	174.1
[M+NH4]+	316.11796	179.9
[M+K]+	337.04730	173.7
[M+H-H2O]+	281.08140	158.8
[M+HCOO]-	343.08234	186.6
[M+CH3COO]-	357.09799	200.5
[M+Na-2H]-	319.05881	169.7
[M]+	298.08359	171.5
[M]-	298.08469	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe