CID 59536559

Methyl 2-(difluoromethyl)isonicotinate

Structural Information

Molecular Formula

C₈H₇F₂NO₂

SMILES

COC(=O)C1=CC(=NC=C1)C(F)F

InChI

InChI=1S/C8H7F2NO2/c1-13-8(12)5-2-3-11-6(4-5)7(9)10/h2-4,7H,1H3

InChIKey

FDVNQZVPNUJODO-UHFFFAOYSA-N

Compound name

methyl 2-(difluoromethyl)pyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 23
Patents: 187.04448 Da
Monoisotopic Mass: 1.4
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]+	188.05176	133.9
[M+Na]+	210.03370	142.6
[M-H]-	186.03720	133.9
[M+NH4]+	205.07830	152.3
[M+K]+	226.00764	141.3
[M+H-H2O]+	170.04174	125.7
[M+HCOO]-	232.04268	154.1
[M+CH3COO]-	246.05833	181.7
[M+Na-2H]-	208.01915	138.4
[M]+	187.04393	132.9
[M]-	187.04503	132.9

Literature stripe

literature stripe

Patent stripe

patents stripe