CID 129958346

1256794-42-9

Structural Information

Molecular Formula
C7H4BrF2NO2
SMILES
C1=C(C=NC(=C1C(=O)O)C(F)F)Br
InChI
InChI=1S/C7H4BrF2NO2/c8-3-1-4(7(12)13)5(6(9)10)11-2-3/h1-2,6H,(H,12,13)
InChIKey
JHSBYFTUGJBGSP-UHFFFAOYSA-N
Compound name
5-bromo-2-(difluoromethyl)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 141.1
[M+Na]+ 273.92857 153.4
[M-H]- 249.93207 142.8
[M+NH4]+ 268.97317 160.0
[M+K]+ 289.90251 142.2
[M+H-H2O]+ 233.93661 139.4
[M+HCOO]- 295.93755 157.8
[M+CH3COO]- 309.95320 188.1
[M+Na-2H]- 271.91402 145.8
[M]+ 250.93880 156.9
[M]- 250.93990 156.9
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.