CID 15365221

2-(3-bromo-5-fluorophenyl)acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

97
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

No literature data available for this compound.

Patent stripe

patents stripe