CID 53410195

2-(3-bromophenyl)-2-fluoroacetic acid

Structural Information

Molecular Formula
C8H6BrFO2
SMILES
C1=CC(=CC(=C1)Br)C(C(=O)O)F
InChI
InChI=1S/C8H6BrFO2/c9-6-3-1-2-5(4-6)7(10)8(11)12/h1-4,7H,(H,11,12)
InChIKey
SBGAEPPSNUHMKC-UHFFFAOYSA-N
Compound name
2-(3-bromophenyl)-2-fluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

231.95352 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.960796 140.1
[M+Na]+ 254.942738 151.1
[M-H]- 230.946244 144.0
[M+NH4]+ 249.987343 160.7
[M+K]+ 270.916678 140.3
[M+H-H2O]+ 214.950780 139.7
[M+HCOO]- 276.951721 158.6
[M+CH3COO]- 290.967371 184.8
[M+Na-2H]- 252.928186 145.4
[M]+ 231.95297142 156.4
[M]- 231.95406858 156.4
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