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-fluoro-4-pyridinyl)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]+ 247.971696 141.7
[M+Na]+ 269.953638 153.9
[M-H]- 245.957144 144.6
[M+NH4]+ 264.998243 161.0
[M+K]+ 285.927578 142.5
[M+H-H2O]+ 229.961680 140.7
[M+HCOO]- 291.962621 160.0
[M+CH3COO]- 305.978271 187.5
[M+Na-2H]- 267.939086 147.8
[M]+ 246.96387142 159.7
[M]- 246.96496858 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.