CID 213845

2,4-pentadiyn-1-one, 1-(2-furyl)-5-(methoxyphenyl)-

Structural Information

Molecular Formula

C₁₆H₁₀O₃

SMILES

COC1=CC=CC=C1C#CC#CC(=O)C2=CC=CO2

InChI

InChI=1S/C16H10O3/c1-18-15-10-5-3-8-13(15)7-2-4-9-14(17)16-11-6-12-19-16/h3,5-6,8,10-12H,1H3

InChIKey

CFKYKANXAQSBJF-UHFFFAOYSA-N

Compound name

1-(furan-2-yl)-5-(2-methoxyphenyl)penta-2,4-diyn-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.06299 Da
Monoisotopic Mass: 3.6
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]+	251.070266	167.6
[M+Na]+	273.052208	178.9
[M-H]-	249.055714	170.9
[M+NH4]+	268.096813	178.7
[M+K]+	289.026148	172.0
[M+H-H2O]+	233.060250	152.1
[M+HCOO]-	295.061191	177.1
[M+CH3COO]-	309.076841	213.8
[M+Na-2H]-	271.037656	167.3
[M]+	250.06244142	160.6
[M]-	250.06353858	160.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.