CID 211890

Butyl 5-fluoronicotinate

Structural Information

Molecular Formula

C₁₀H₁₂FNO₂

SMILES

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

InChI

InChI=1S/C10H12FNO2/c1-2-3-4-14-10(13)8-5-9(11)7-12-6-8/h5-7H,2-4H2,1H3

InChIKey

ZQNIMWGAXXYCBH-UHFFFAOYSA-N

Compound name

butyl 5-fluoropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 197.0852 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]+	198.09248	140.7
[M+Na]+	220.07442	148.7
[M-H]-	196.07792	141.6
[M+NH4]+	215.11902	158.8
[M+K]+	236.04836	146.9
[M+H-H2O]+	180.08246	133.0
[M+HCOO]-	242.08340	162.2
[M+CH3COO]-	256.09905	184.1
[M+Na-2H]-	218.05987	145.9
[M]+	197.08465	142.2
[M]-	197.08575	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe