CID 129011233

Methyl 5-fluoro-6-(trifluoromethyl)nicotinate

Structural Information

Molecular Formula

C₈H₅F₄NO₂

SMILES

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

InChI

InChI=1S/C8H5F4NO2/c1-15-7(14)4-2-5(9)6(13-3-4)8(10,11)12/h2-3H,1H3

InChIKey

XVMWJNLIVAVWME-UHFFFAOYSA-N

Compound name

methyl 5-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 31
Patents: 223.02563 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]+	224.032906	139.2
[M+Na]+	246.014848	149.7
[M-H]-	222.018354	137.1
[M+NH4]+	241.059453	156.5
[M+K]+	261.988788	147.5
[M+H-H2O]+	206.022890	129.9
[M+HCOO]-	268.023831	156.6
[M+CH3COO]-	282.039481	187.4
[M+Na-2H]-	244.000296	143.8
[M]+	223.02508142	136.1
[M]-	223.02617858	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe