CID 3477809

2-bromo-4-fluorophenylacetic acid

Structural Information

Molecular Formula
C8H6BrFO2
SMILES
C1=CC(=C(C=C1F)Br)CC(=O)O
InChI
InChI=1S/C8H6BrFO2/c9-7-4-6(10)2-1-5(7)3-8(11)12/h1-2,4H,3H2,(H,11,12)
InChIKey
MJSGXOXCPKTZTK-UHFFFAOYSA-N
Compound name
2-(2-bromo-4-fluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

289
Patents

231.95352 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.960796 138.8
[M+Na]+ 254.942738 151.0
[M-H]- 230.946244 143.1
[M+NH4]+ 249.987343 159.9
[M+K]+ 270.916678 139.8
[M+H-H2O]+ 214.950780 138.6
[M+HCOO]- 276.951721 158.3
[M+CH3COO]- 290.967371 185.0
[M+Na-2H]- 252.928186 144.7
[M]+ 231.95297142 156.2
[M]- 231.95406858 156.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe