CID 513093

4-[5-(4-fluorophenyl)-5-oxo-pentoxy]benzonitrile

Structural Information

Molecular Formula

C₁₈H₁₆FNO₂

SMILES

C1=CC(=CC=C1C#N)OCCCCC(=O)C2=CC=C(C=C2)F

InChI

InChI=1S/C18H16FNO2/c19-16-8-6-15(7-9-16)18(21)3-1-2-12-22-17-10-4-14(13-20)5-11-17/h4-11H,1-3,12H2

InChIKey

XYVHNKUPQBASQL-UHFFFAOYSA-N

Compound name

4-[5-(4-fluorophenyl)-5-oxopentoxy]benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 297.11652 Da
Monoisotopic Mass: 3.7
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]+	298.123796	169.7
[M+Na]+	320.105738	178.8
[M-H]-	296.109244	173.4
[M+NH4]+	315.150343	182.9
[M+K]+	336.079678	172.5
[M+H-H2O]+	280.113780	154.4
[M+HCOO]-	342.114721	187.7
[M+CH3COO]-	356.130371	214.0
[M+Na-2H]-	318.091186	171.7
[M]+	297.11597142	165.8
[M]-	297.11706858	165.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.