CID 59570430

2-bromo-2-(2,6-difluorophenyl)acetic acid

Structural Information

Molecular Formula
C8H5BrF2O2
SMILES
C1=CC(=C(C(=C1)F)C(C(=O)O)Br)F
InChI
InChI=1S/C8H5BrF2O2/c9-7(8(12)13)6-4(10)2-1-3-5(6)11/h1-3,7H,(H,12,13)
InChIKey
KUYVENHMKJRGJG-UHFFFAOYSA-N
Compound name
2-bromo-2-(2,6-difluorophenyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

249.9441 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.95138 143.1
[M+Na]+ 272.93332 155.0
[M-H]- 248.93682 146.0
[M+NH4]+ 267.97792 163.2
[M+K]+ 288.90726 143.7
[M+H-H2O]+ 232.94136 141.9
[M+HCOO]- 294.94230 160.5
[M+CH3COO]- 308.95795 188.5
[M+Na-2H]- 270.91877 147.0
[M]+ 249.94355 158.6
[M]- 249.94465 158.6
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