CID 129958346

1256794-42-9

Structural Information

Molecular Formula

C₇H₄BrF₂NO₂

SMILES

C1=C(C=NC(=C1C(=O)O)C(F)F)Br

InChI

InChI=1S/C7H4BrF2NO2/c8-3-1-4(7(12)13)5(6(9)10)11-2-3/h1-2,6H,(H,12,13)

InChIKey

JHSBYFTUGJBGSP-UHFFFAOYSA-N

Compound name

5-bromo-2-(difluoromethyl)pyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 250.93935 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]+	251.946626	141.1
[M+Na]+	273.928568	153.4
[M-H]-	249.932074	142.8
[M+NH4]+	268.973173	160.0
[M+K]+	289.902508	142.2
[M+H-H2O]+	233.936610	139.4
[M+HCOO]-	295.937551	157.8
[M+CH3COO]-	309.953201	188.1
[M+Na-2H]-	271.914016	145.8
[M]+	250.93880142	156.9
[M]-	250.93989858	156.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.