CID 71320866

Methyl 4-(tridecafluorohexyl)cyclohexane-1-carboxylate

Structural Information

Molecular Formula
C14H13F13O2
SMILES
COC(=O)C1CCC(CC1)C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C14H13F13O2/c1-29-8(28)6-2-4-7(5-3-6)9(15,16)10(17,18)11(19,20)12(21,22)13(23,24)14(25,26)27/h6-7H,2-5H2,1H3
InChIKey
ZCZKRXXSTCAKRS-UHFFFAOYSA-N
Compound name
methyl 4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

460.0708 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.07808 192.4
[M+Na]+ 483.06002 199.0
[M-H]- 459.06352 180.2
[M+NH4]+ 478.10462 200.1
[M+K]+ 499.03396 195.5
[M+H-H2O]+ 443.06806 178.1
[M+HCOO]- 505.06900 188.0
[M+CH3COO]- 519.08465 230.6
[M+Na-2H]- 481.04547 192.2
[M]+ 460.07025 170.7
[M]- 460.07135 170.7
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

No patent data available for this compound.