CID 54238787

3-(4-bromo-3-fluorophenyl)propanoic acid

Structural Information

Molecular Formula
C9H8BrFO2
SMILES
C1=CC(=C(C=C1CCC(=O)O)F)Br
InChI
InChI=1S/C9H8BrFO2/c10-7-3-1-6(5-8(7)11)2-4-9(12)13/h1,3,5H,2,4H2,(H,12,13)
InChIKey
QOMIQOAKYSTKEF-UHFFFAOYSA-N
Compound name
3-(4-bromo-3-fluorophenyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
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 145.7
[M+Na]+ 268.95840 148.3
[M+NH4]+ 264.00300 149.5
[M+K]+ 284.93234 148.5
[M-H]- 244.96190 144.3
[M+Na-2H]- 266.94385 147.8
[M]+ 245.96863 144.3
[M]- 245.96973 144.3
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