CID 556876

2-isopropyl-5-methylcyclohexyl trifluoroacetate

Structural Information

Molecular Formula
C12H19F3O2
SMILES
CC1CCC(C(C1)OC(=O)C(F)(F)F)C(C)C
InChI
InChI=1S/C12H19F3O2/c1-7(2)9-5-4-8(3)6-10(9)17-11(16)12(13,14)15/h7-10H,4-6H2,1-3H3
InChIKey
ATXCXBAHNZQECW-UHFFFAOYSA-N
Compound name
(5-methyl-2-propan-2-ylcyclohexyl) 2,2,2-trifluoroacetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.13371 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.14099 155.2
[M+Na]+ 275.12293 160.7
[M-H]- 251.12643 154.2
[M+NH4]+ 270.16753 172.5
[M+K]+ 291.09687 159.3
[M+H-H2O]+ 235.13097 147.5
[M+HCOO]- 297.13191 168.3
[M+CH3COO]- 311.14756 196.0
[M+Na-2H]- 273.10838 154.1
[M]+ 252.13316 149.3
[M]- 252.13426 149.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.