CID 216815

Phenyl 5-fluoronicotinate

Structural Information

Molecular Formula

C₁₂H₈FNO₂

SMILES

C1=CC=C(C=C1)OC(=O)C2=CC(=CN=C2)F

InChI

InChI=1S/C12H8FNO2/c13-10-6-9(7-14-8-10)12(15)16-11-4-2-1-3-5-11/h1-8H

InChIKey

XEKBLBMYMOWGSX-UHFFFAOYSA-N

Compound name

phenyl 5-fluoropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 217.05391 Da
Monoisotopic Mass: 2.4
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]+	218.06119	143.6
[M+Na]+	240.04313	152.1
[M-H]-	216.04663	147.9
[M+NH4]+	235.08773	160.4
[M+K]+	256.01707	148.9
[M+H-H2O]+	200.05117	134.7
[M+HCOO]-	262.05211	165.9
[M+CH3COO]-	276.06776	185.9
[M+Na-2H]-	238.02858	150.3
[M]+	217.05336	143.2
[M]-	217.05446	143.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe