CID 20100007

705961-96-2

Structural Information

Molecular Formula

C₁₂H₈FNO₂

SMILES

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

InChI

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

InChIKey

UEEMCRBSNWWVAA-UHFFFAOYSA-N

Compound name

5-(2-fluorophenyl)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 217.05391 Da
Monoisotopic Mass: 2.1
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	143.5
[M+Na]+	240.04313	152.5
[M-H]-	216.04663	146.8
[M+NH4]+	235.08773	159.8
[M+K]+	256.01707	148.5
[M+H-H2O]+	200.05117	135.2
[M+HCOO]-	262.05211	164.3
[M+CH3COO]-	276.06776	185.1
[M+Na-2H]-	238.02858	149.1
[M]+	217.05336	141.8
[M]-	217.05446	141.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe