CID 165751718

2758001-32-8

Structural Information

Molecular Formula

C₆H₂BrF₂NO₂

SMILES

C1=C(C(=C(C(=N1)F)F)C(=O)O)Br

InChI

InChI=1S/C6H2BrF2NO2/c7-2-1-10-5(9)4(8)3(2)6(11)12/h1H,(H,11,12)

InChIKey

KLDVLUSYVMOQEY-UHFFFAOYSA-N

Compound name

5-bromo-2,3-difluoropyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 236.9237 Da
Monoisotopic Mass: 1.6
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]+	237.930976	135.5
[M+Na]+	259.912918	149.4
[M-H]-	235.916424	137.7
[M+NH4]+	254.957523	155.3
[M+K]+	275.886858	138.0
[M+H-H2O]+	219.920960	134.1
[M+HCOO]-	281.921901	153.4
[M+CH3COO]-	295.937551	185.6
[M+Na-2H]-	257.898366	141.3
[M]+	236.92315142	152.0
[M]-	236.92424858	152.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.