CID 115475

63979-48-6

Structural Information

Molecular Formula
C6H6F6O3
SMILES
C(C(C(C(F)(F)F)C(F)(F)F)O)C(=O)O
InChI
InChI=1S/C6H6F6O3/c7-5(8,9)4(6(10,11)12)2(13)1-3(14)15/h2,4,13H,1H2,(H,14,15)
InChIKey
JQYOPIYXOULLDJ-UHFFFAOYSA-N
Compound name
5,5,5-trifluoro-3-hydroxy-4-(trifluoromethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.02211 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02939 140.7
[M+Na]+ 263.01133 147.9
[M-H]- 239.01483 130.8
[M+NH4]+ 258.05593 156.5
[M+K]+ 278.98527 146.5
[M+H-H2O]+ 223.01937 132.2
[M+HCOO]- 285.02031 150.1
[M+CH3COO]- 299.03596 186.0
[M+Na-2H]- 260.99678 141.4
[M]+ 240.02156 130.8
[M]- 240.02266 130.8
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

No patent data available for this compound.