CID 211888

Hexyl 5-fluoronicotinate

Structural Information

Molecular Formula

C₁₂H₁₆FNO₂

SMILES

CCCCCCOC(=O)C1=CC(=CN=C1)F

InChI

InChI=1S/C12H16FNO2/c1-2-3-4-5-6-16-12(15)10-7-11(13)9-14-8-10/h7-9H,2-6H2,1H3

InChIKey

MQTGTJYYMUSIPL-UHFFFAOYSA-N

Compound name

hexyl 5-fluoropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 225.1165 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]+	226.12378	150.0
[M+Na]+	248.10572	157.2
[M-H]-	224.10922	150.6
[M+NH4]+	243.15032	167.0
[M+K]+	264.07966	154.9
[M+H-H2O]+	208.11376	141.9
[M+HCOO]-	270.11470	170.9
[M+CH3COO]-	284.13035	190.1
[M+Na-2H]-	246.09117	154.2
[M]+	225.11595	152.3
[M]-	225.11705	152.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe