CID 122163778

6-(bromodifluoromethyl)pyridine-3-carboxylic acid

Structural Information

Molecular Formula
C7H4BrF2NO2
SMILES
C1=CC(=NC=C1C(=O)O)C(F)(F)Br
InChI
InChI=1S/C7H4BrF2NO2/c8-7(9,10)5-2-1-4(3-11-5)6(12)13/h1-3H,(H,12,13)
InChIKey
OXTVXFJXRGEKBU-UHFFFAOYSA-N
Compound name
6-[bromo(difluoro)methyl]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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.946626 142.4
[M+Na]+ 273.928568 154.6
[M-H]- 249.932074 144.1
[M+NH4]+ 268.973173 161.2
[M+K]+ 289.902508 143.3
[M+H-H2O]+ 233.936610 141.0
[M+HCOO]- 295.937551 158.5
[M+CH3COO]- 309.953201 186.5
[M+Na-2H]- 271.914016 149.6
[M]+ 250.93880142 158.0
[M]- 250.93989858 158.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.