CID 118798291

1256790-84-7

Structural Information

Molecular Formula

C₆H₃BrFNO₂

SMILES

C1=CN=C(C(=C1Br)C(=O)O)F

InChI

InChI=1S/C6H3BrFNO2/c7-3-1-2-9-5(8)4(3)6(10)11/h1-2H,(H,10,11)

InChIKey

JHWSPGKURCYLMN-UHFFFAOYSA-N

Compound name

4-bromo-2-fluoropyridine-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 218.93312 Da
Monoisotopic Mass: 1.5
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]+	219.940396	132.4
[M+Na]+	241.922338	145.4
[M-H]-	217.925844	135.6
[M+NH4]+	236.966943	152.7
[M+K]+	257.896278	134.5
[M+H-H2O]+	201.930380	131.8
[M+HCOO]-	263.931321	151.4
[M+CH3COO]-	277.946971	181.9
[M+Na-2H]-	239.907786	139.6
[M]+	218.93257142	149.7
[M]-	218.93366858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe