CID 102229147

1574401-80-1

Structural Information

Molecular Formula

C₉H₉F₂NO₂

SMILES

CCOC(=O)C1=CN=C(C=C1)C(F)F

InChI

InChI=1S/C9H9F2NO2/c1-2-14-9(13)6-3-4-7(8(10)11)12-5-6/h3-5,8H,2H2,1H3

InChIKey

JJOBXSOHSFXYBD-UHFFFAOYSA-N

Compound name

ethyl 6-(difluoromethyl)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 201.06013 Da
Monoisotopic Mass: 1.7
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]+	202.067406	138.7
[M+Na]+	224.049348	146.9
[M-H]-	200.052854	138.5
[M+NH4]+	219.093953	156.5
[M+K]+	240.023288	145.4
[M+H-H2O]+	184.057390	130.3
[M+HCOO]-	246.058331	158.5
[M+CH3COO]-	260.073981	184.7
[M+Na-2H]-	222.034796	142.6
[M]+	201.05958142	138.0
[M]-	201.06067858	138.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe