CID 28740315

2-(4-bromophenyl)-2,2-difluoroacetic acid

Structural Information

Molecular Formula
C8H5BrF2O2
SMILES
C1=CC(=CC=C1C(C(=O)O)(F)F)Br
InChI
InChI=1S/C8H5BrF2O2/c9-6-3-1-5(2-4-6)8(10,11)7(12)13/h1-4H,(H,12,13)
InChIKey
ANGIHCJVNSDFOT-UHFFFAOYSA-N
Compound name
2-(4-bromophenyl)-2,2-difluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

91
Patents

249.9441 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.951376 144.1
[M+Na]+ 272.933318 155.9
[M-H]- 248.936824 147.0
[M+NH4]+ 267.977923 164.2
[M+K]+ 288.907258 144.5
[M+H-H2O]+ 232.941360 143.3
[M+HCOO]- 294.942301 161.1
[M+CH3COO]- 308.957951 186.8
[M+Na-2H]- 270.918766 150.5
[M]+ 249.94355142 159.5
[M]- 249.94464858 159.5
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