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: 28
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]+	216.083066	142.8
[M+Na]+	238.065008	152.4
[M-H]-	214.068514	143.2
[M+NH4]+	233.109613	160.7
[M+K]+	254.038948	150.7
[M+H-H2O]+	198.073050	135.2
[M+HCOO]-	260.073991	161.8
[M+CH3COO]-	274.089641	187.7
[M+Na-2H]-	236.050456	147.6
[M]+	215.07524142	143.0
[M]-	215.07633858	143.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe