CID 61128561

1247888-93-2

Structural Information

Molecular Formula
C10H10BrFO2
SMILES
CC(CC1=C(C=C(C=C1)Br)F)C(=O)O
InChI
InChI=1S/C10H10BrFO2/c1-6(10(13)14)4-7-2-3-8(11)5-9(7)12/h2-3,5-6H,4H2,1H3,(H,13,14)
InChIKey
YGZBJWJAPYZTHX-UHFFFAOYSA-N
Compound name
3-(4-bromo-2-fluorophenyl)-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

259.98483 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.99211 148.6
[M+Na]+ 282.97405 159.6
[M-H]- 258.97755 152.5
[M+NH4]+ 278.01865 168.4
[M+K]+ 298.94799 148.3
[M+H-H2O]+ 242.98209 147.9
[M+HCOO]- 304.98303 166.4
[M+CH3COO]- 318.99868 191.5
[M+Na-2H]- 280.95950 152.1
[M]+ 259.98428 165.9
[M]- 259.98538 165.9
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

No patent data available for this compound.