CID 58614096

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

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
C1=CC(=C(C(=C1)Br)F)CCC(=O)O
InChI
InChI=1S/C9H8BrFO2/c10-7-3-1-2-6(9(7)11)4-5-8(12)13/h1-3H,4-5H2,(H,12,13)
InChIKey
QUTHCORUZVGKKY-UHFFFAOYSA-N
Compound name
3-(3-bromo-2-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

245.96918 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.97646 143.5
[M+Na]+ 268.95840 155.3
[M-H]- 244.96190 147.6
[M+NH4]+ 264.00300 164.1
[M+K]+ 284.93234 143.8
[M+H-H2O]+ 228.96644 143.1
[M+HCOO]- 290.96738 162.7
[M+CH3COO]- 304.98303 187.9
[M+Na-2H]- 266.94385 148.9
[M]+ 245.96863 161.2
[M]- 245.96973 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