CID 83723745

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

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
CC(C1=C(C(=CC=C1)Br)F)C(=O)O
InChI
InChI=1S/C9H8BrFO2/c1-5(9(12)13)6-3-2-4-7(10)8(6)11/h2-5H,1H3,(H,12,13)
InChIKey
LQTCWMJGZSGOGG-UHFFFAOYSA-N
Compound name
2-(3-bromo-2-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.96918 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.97646 143.8
[M+Na]+ 268.95840 155.3
[M-H]- 244.96190 147.9
[M+NH4]+ 264.00300 164.2
[M+K]+ 284.93234 144.3
[M+H-H2O]+ 228.96644 143.4
[M+HCOO]- 290.96738 162.0
[M+CH3COO]- 304.98303 188.7
[M+Na-2H]- 266.94385 148.0
[M]+ 245.96863 160.9
[M]- 245.96973 160.9
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.