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]+ 251.94663 142.4
[M+Na]+ 273.92857 154.6
[M-H]- 249.93207 144.1
[M+NH4]+ 268.97317 161.2
[M+K]+ 289.90251 143.3
[M+H-H2O]+ 233.93661 141.0
[M+HCOO]- 295.93755 158.5
[M+CH3COO]- 309.95320 186.5
[M+Na-2H]- 271.91402 149.6
[M]+ 250.93880 158.0
[M]- 250.93990 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.