CID 93983526

773869-22-0

Structural Information

Molecular Formula
C5H3F7O2
SMILES
C(C(=O)O)C(C(F)(F)F)(C(F)(F)F)F
InChI
InChI=1S/C5H3F7O2/c6-3(1-2(13)14,4(7,8)9)5(10,11)12/h1H2,(H,13,14)
InChIKey
XOCKVJATRHEEPH-UHFFFAOYSA-N
Compound name
3,4,4,4-tetrafluoro-3-(trifluoromethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

228.00212 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.009396 136.1
[M+Na]+ 250.991338 145.1
[M-H]- 226.994844 126.8
[M+NH4]+ 246.035943 153.2
[M+K]+ 266.965278 143.3
[M+H-H2O]+ 210.999380 127.3
[M+HCOO]- 273.000321 146.3
[M+CH3COO]- 287.015971 185.5
[M+Na-2H]- 248.976786 140.4
[M]+ 228.00157142 125.5
[M]- 228.00266858 125.5
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