CID 165832899

3-(3-bromopyridin-4-yl)-3,3-difluoropropanoic acid hydrochloride

Structural Information

Molecular Formula
C8H6BrF2NO2
SMILES
C1=CN=CC(=C1C(CC(=O)O)(F)F)Br
InChI
InChI=1S/C8H6BrF2NO2/c9-6-4-12-2-1-5(6)8(10,11)3-7(13)14/h1-2,4H,3H2,(H,13,14)
InChIKey
JPOCOTNHQTYFAJ-UHFFFAOYSA-N
Compound name
3-(3-bromo-4-pyridinyl)-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]+ 265.962276 147.1
[M+Na]+ 287.944218 158.8
[M-H]- 263.947724 148.6
[M+NH4]+ 282.988823 165.4
[M+K]+ 303.918158 147.4
[M+H-H2O]+ 247.952260 145.5
[M+HCOO]- 309.953201 162.9
[M+CH3COO]- 323.968851 189.3
[M+Na-2H]- 285.929666 153.7
[M]+ 264.95445142 163.0
[M]- 264.95554858 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.