CID 57180877

88951-27-3

Structural Information

Molecular Formula
C13H11F13O2
SMILES
C1CC(CCC1C(=O)O)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C13H11F13O2/c14-8(15,6-3-1-5(2-4-6)7(27)28)9(16,17)10(18,19)11(20,21)12(22,23)13(24,25)26/h5-6H,1-4H2,(H,27,28)
InChIKey
OYZREMJZZYHBTI-UHFFFAOYSA-N
Compound name
4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

446.05515 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.06243 187.4
[M+Na]+ 469.04437 193.8
[M-H]- 445.04787 173.9
[M+NH4]+ 464.08897 194.8
[M+K]+ 485.01831 189.8
[M+H-H2O]+ 429.05241 173.5
[M+HCOO]- 491.05335 181.8
[M+CH3COO]- 505.06900 226.2
[M+Na-2H]- 467.02982 187.2
[M]+ 446.05460 163.6
[M]- 446.05570 163.6
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