CID 138396460

2,2,4,5,5,5-hexafluoro-3,3,4-tris(trifluoromethyl)pentanoic acid

Structural Information

Molecular Formula
C8HF15O2
SMILES
C(=O)(C(C(C(C(F)(F)F)(C(F)(F)F)F)(C(F)(F)F)C(F)(F)F)(F)F)O
InChI
InChI=1S/C8HF15O2/c9-2(10,1(24)25)3(5(12,13)14,6(15,16)17)4(11,7(18,19)20)8(21,22)23/h(H,24,25)
InChIKey
FAJNUIJJBSAMFG-UHFFFAOYSA-N
Compound name
2,2,4,5,5,5-hexafluoro-3,3,4-tris(trifluoromethyl)pentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

413.9737 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.980976 173.7
[M+Na]+ 436.962918 183.2
[M-H]- 412.966424 157.5
[M+NH4]+ 432.007523 158.7
[M+K]+ 452.936858 180.2
[M+H-H2O]+ 396.970960 160.1
[M+HCOO]- 458.971901 170.0
[M+CH3COO]- 472.987551 219.1
[M+Na-2H]- 434.948366 176.5
[M]+ 413.97315142 149.1
[M]- 413.97424858 149.1
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.