CID 171784048

Refchem:498403

Structural Information

Molecular Formula

C₆H₂BrClFNO₂

SMILES

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

InChI

InChI=1S/C6H2BrClFNO2/c7-4-3(6(11)12)2(9)1-10-5(4)8/h1H,(H,11,12)

InChIKey

FXFAURVPQLRGDP-UHFFFAOYSA-N

Compound name

3-bromo-2-chloro-5-fluoropyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 252.89415 Da
Monoisotopic Mass: 2.1
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]+	253.90143	135.2
[M+Na]+	275.88337	150.0
[M-H]-	251.88687	138.7
[M+NH4]+	270.92797	155.4
[M+K]+	291.85731	137.2
[M+H-H2O]+	235.89141	135.6
[M+HCOO]-	297.89235	149.9
[M+CH3COO]-	311.90800	186.6
[M+Na-2H]-	273.86882	141.6
[M]+	252.89360	154.6
[M]-	252.89470	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe