CID 15244

3-hydroxy-2h,2h-perfluoro-3-methylbutanoic acid

Structural Information

Molecular Formula
C5H4F6O3
SMILES
C(C(=O)O)C(C(F)(F)F)(C(F)(F)F)O
InChI
InChI=1S/C5H4F6O3/c6-4(7,8)3(14,1-2(12)13)5(9,10)11/h14H,1H2,(H,12,13)
InChIKey
NOHJBOWARMTILE-UHFFFAOYSA-N
Compound name
4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

228
Patents

226.00647 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.01375 136.5
[M+Na]+ 248.99569 144.8
[M-H]- 224.99919 127.0
[M+NH4]+ 244.04029 152.9
[M+K]+ 264.96963 143.2
[M+H-H2O]+ 209.00373 128.6
[M+HCOO]- 271.00467 146.5
[M+CH3COO]- 285.02032 181.9
[M+Na-2H]- 246.98114 141.0
[M]+ 226.00592 126.8
[M]- 226.00702 126.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe