CID 71320864

Methyl 4-(nonafluorobutyl)cyclohexane-1-carboxylate

Structural Information

Molecular Formula
C12H13F9O2
SMILES
COC(=O)C1CCC(CC1)C(C(C(C(F)(F)F)(F)F)(F)F)(F)F
InChI
InChI=1S/C12H13F9O2/c1-23-8(22)6-2-4-7(5-3-6)9(13,14)10(15,16)11(17,18)12(19,20)21/h6-7H,2-5H2,1H3
InChIKey
KBFOWDPRJADBCX-UHFFFAOYSA-N
Compound name
methyl 4-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

360.07718 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.08446 172.0
[M+Na]+ 383.06640 178.4
[M-H]- 359.06990 163.6
[M+NH4]+ 378.11100 184.0
[M+K]+ 399.04034 175.5
[M+H-H2O]+ 343.07444 160.1
[M+HCOO]- 405.07538 175.0
[M+CH3COO]- 419.09103 212.7
[M+Na-2H]- 381.05185 172.3
[M]+ 360.07663 156.5
[M]- 360.07773 156.5
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

No patent data available for this compound.