CID 28306936

749875-16-9

Structural Information

Molecular Formula

C₇H₃BrF₃NO₂

SMILES

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

InChI

InChI=1S/C7H3BrF3NO2/c8-4-2-12-5(7(9,10)11)1-3(4)6(13)14/h1-2H,(H,13,14)

InChIKey

XNVAVQMVAYUTBA-UHFFFAOYSA-N

Compound name

5-bromo-2-(trifluoromethyl)pyridine-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 104
Patents: 268.92993 Da
Monoisotopic Mass: 2.0
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]+	269.93721	145.9
[M+Na]+	291.91915	158.9
[M-H]-	267.92265	146.6
[M+NH4]+	286.96375	164.2
[M+K]+	307.89309	147.3
[M+H-H2O]+	251.92719	143.7
[M+HCOO]-	313.92813	160.9
[M+CH3COO]-	327.94378	189.6
[M+Na-2H]-	289.90460	151.6
[M]+	268.92938	160.5
[M]-	268.93048	160.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe