CID 2736377

5-bromo-4,4,5,5-tetrafluoropentanoic acid

Structural Information

Molecular Formula
C5H5BrF4O2
SMILES
C(CC(C(F)(F)Br)(F)F)C(=O)O
InChI
InChI=1S/C5H5BrF4O2/c6-5(9,10)4(7,8)2-1-3(11)12/h1-2H2,(H,11,12)
InChIKey
OIIFPRVLJLLMOZ-UHFFFAOYSA-N
Compound name
5-bromo-4,4,5,5-tetrafluoropentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

39
Patents

251.9409 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.94818 146.1
[M+Na]+ 274.93012 157.5
[M-H]- 250.93362 143.2
[M+NH4]+ 269.97472 165.8
[M+K]+ 290.90406 146.4
[M+H-H2O]+ 234.93816 144.3
[M+HCOO]- 296.93910 158.8
[M+CH3COO]- 310.95475 187.5
[M+Na-2H]- 272.91557 151.4
[M]+ 251.94035 158.7
[M]- 251.94145 158.7
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