CID 70701117

Methyl 5-bromo-2-(trifluoromethyl)isonicotinate

Structural Information

Molecular Formula

C₈H₅BrF₃NO₂

SMILES

COC(=O)C1=CC(=NC=C1Br)C(F)(F)F

InChI

InChI=1S/C8H5BrF3NO2/c1-15-7(14)4-2-6(8(10,11)12)13-3-5(4)9/h2-3H,1H3

InChIKey

AQNNNSGGBWAUQD-UHFFFAOYSA-N

Compound name

methyl 5-bromo-2-(trifluoromethyl)pyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 47
Patents: 282.9456 Da
Monoisotopic Mass: 2.3
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]+	283.952876	149.8
[M+Na]+	305.934818	163.0
[M-H]-	281.938324	151.8
[M+NH4]+	300.979423	168.5
[M+K]+	321.908758	152.1
[M+H-H2O]+	265.942860	147.4
[M+HCOO]-	327.943801	166.1
[M+CH3COO]-	341.959451	194.2
[M+Na-2H]-	303.920266	155.6
[M]+	282.94505142	166.5
[M]-	282.94614858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe