CID 85175

2,2,3,3,4,4,5,6,6,6-decafluoro-5-(trifluoromethyl)hexanoic acid

Structural Information

Molecular Formula
C7HF13O2
SMILES
C(=O)(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)O
InChI
InChI=1S/C7HF13O2/c8-2(9,1(21)22)4(11,12)5(13,14)3(10,6(15,16)17)7(18,19)20/h(H,21,22)
InChIKey
QTDMKZFMFHHSLJ-UHFFFAOYSA-N
Compound name
2,2,3,3,4,4,5,6,6,6-decafluoro-5-(trifluoromethyl)hexanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

26
Patents

363.9769 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 364.984176 162.3
[M+Na]+ 386.966118 171.6
[M-H]- 362.969624 147.3
[M+NH4]+ 382.010723 149.7
[M+K]+ 402.940058 168.9
[M+H-H2O]+ 346.974160 149.6
[M+HCOO]- 408.975101 162.3
[M+CH3COO]- 422.990751 211.3
[M+Na-2H]- 384.951566 165.4
[M]+ 363.97635142 141.5
[M]- 363.97744858 141.5
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