CID 165704267

3-(3-bromo-5-fluoropyridin-4-yl)propanoic acid

Structural Information

Molecular Formula
C8H7BrFNO2
SMILES
C1=C(C(=C(C=N1)Br)CCC(=O)O)F
InChI
InChI=1S/C8H7BrFNO2/c9-6-3-11-4-7(10)5(6)1-2-8(12)13/h3-4H,1-2H2,(H,12,13)
InChIKey
HCUMGJCLVREDOC-UHFFFAOYSA-N
Compound name
3-(3-bromo-5-fluoropyridin-4-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

246.96442 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 247.97170 141.7
[M+Na]+ 269.95364 153.9
[M-H]- 245.95714 144.6
[M+NH4]+ 264.99824 161.0
[M+K]+ 285.92758 142.5
[M+H-H2O]+ 229.96168 140.7
[M+HCOO]- 291.96262 160.0
[M+CH3COO]- 305.97827 187.5
[M+Na-2H]- 267.93909 147.8
[M]+ 246.96387 159.7
[M]- 246.96497 159.7
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.