CID 2776799

4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid

Structural Information

Molecular Formula
C6H5F7O2
SMILES
C(CC(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C6H5F7O2/c7-4(5(8,9)10,6(11,12)13)2-1-3(14)15/h1-2H2,(H,14,15)
InChIKey
ZKMKCYOZMOVHGJ-UHFFFAOYSA-N
Compound name
4,5,5,5-tetrafluoro-4-(trifluoromethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

23
Patents

242.01778 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 243.025056 140.9
[M+Na]+ 265.006998 149.4
[M-H]- 241.010504 131.4
[M+NH4]+ 260.051603 157.4
[M+K]+ 280.980938 147.5
[M+H-H2O]+ 225.015040 131.9
[M+HCOO]- 287.015981 150.8
[M+CH3COO]- 301.031631 188.4
[M+Na-2H]- 262.992446 144.7
[M]+ 242.01723142 130.7
[M]- 242.01832858 130.7
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