CID 43523011

3-(5-bromo-2-fluorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
C1=CC(=C(C=C1Br)CCC(=O)O)F
InChI
InChI=1S/C9H8BrFO2/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h2-3,5H,1,4H2,(H,12,13)
InChIKey
PLZWWEAGJMHRRA-UHFFFAOYSA-N
Compound name
3-(5-bromo-2-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

245.96918 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.976456 143.5
[M+Na]+ 268.958398 155.3
[M-H]- 244.961904 147.6
[M+NH4]+ 264.003003 164.1
[M+K]+ 284.932338 143.8
[M+H-H2O]+ 228.966440 143.1
[M+HCOO]- 290.967381 162.7
[M+CH3COO]- 304.983031 187.9
[M+Na-2H]- 266.943846 148.9
[M]+ 245.96863142 161.2
[M]- 245.96972858 161.2
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

patents stripe