CID 165648122

2228794-45-2

Structural Information

Molecular Formula
C8H6BrF2NO2
SMILES
C1=CC(=C(N=C1)C(CC(=O)O)(F)F)Br
InChI
InChI=1S/C8H6BrF2NO2/c9-5-2-1-3-12-7(5)8(10,11)4-6(13)14/h1-3H,4H2,(H,13,14)
InChIKey
BHPKNJQINCXGLV-UHFFFAOYSA-N
Compound name
3-(3-bromopyridin-2-yl)-3,3-difluoropropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.955 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.96228 147.1
[M+Na]+ 287.94422 158.8
[M-H]- 263.94772 148.6
[M+NH4]+ 282.98882 165.4
[M+K]+ 303.91816 147.4
[M+H-H2O]+ 247.95226 145.5
[M+HCOO]- 309.95320 162.9
[M+CH3COO]- 323.96885 189.3
[M+Na-2H]- 285.92967 153.7
[M]+ 264.95445 163.0
[M]- 264.95555 163.0
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.