CID 3584690

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

Structural Information

Molecular Formula
C8H6BrFO2
SMILES
C1=CC(=C(C=C1Br)CC(=O)O)F
InChI
InChI=1S/C8H6BrFO2/c9-6-1-2-7(10)5(3-6)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
WSWMCZBGQYAYIS-UHFFFAOYSA-N
Compound name
2-(5-bromo-2-fluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

107
Patents

231.95352 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.96080 138.8
[M+Na]+ 254.94274 151.0
[M-H]- 230.94624 143.1
[M+NH4]+ 249.98734 159.9
[M+K]+ 270.91668 139.8
[M+H-H2O]+ 214.95078 138.6
[M+HCOO]- 276.95172 158.3
[M+CH3COO]- 290.96737 185.0
[M+Na-2H]- 252.92819 144.7
[M]+ 231.95297 156.2
[M]- 231.95407 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