CID 119020731

Tert-butyl 2,6-difluoronicotinate

Structural Information

Molecular Formula

C₁₀H₁₁F₂NO₂

SMILES

CC(C)(C)OC(=O)C1=C(N=C(C=C1)F)F

InChI

InChI=1S/C10H11F2NO2/c1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12/h4-5H,1-3H3

InChIKey

JLWDDNJEXNNIBW-UHFFFAOYSA-N

Compound name

tert-butyl 2,6-difluoropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 215.07579 Da
Monoisotopic Mass: 2.6
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]+	216.08307	142.8
[M+Na]+	238.06501	152.4
[M-H]-	214.06851	143.2
[M+NH4]+	233.10961	160.7
[M+K]+	254.03895	150.7
[M+H-H2O]+	198.07305	135.2
[M+HCOO]-	260.07399	161.8
[M+CH3COO]-	274.08964	187.7
[M+Na-2H]-	236.05046	147.6
[M]+	215.07524	143.0
[M]-	215.07634	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe