CID 22182867

Dtxsid001181645

Structural Information

Molecular Formula
C16H27F3
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C(F)(F)F
InChI
InChI=1S/C16H27F3/c1-2-3-12-4-6-13(7-5-12)14-8-10-15(11-9-14)16(17,18)19/h12-15H,2-11H2,1H3
InChIKey
BHUCBQYQFBEPPW-UHFFFAOYSA-N
Compound name
1-propyl-4-[4-(trifluoromethyl)cyclohexyl]cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

276.20648 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.21376 168.1
[M+Na]+ 299.19570 170.2
[M-H]- 275.19920 168.6
[M+NH4]+ 294.24030 183.9
[M+K]+ 315.16964 166.2
[M+H-H2O]+ 259.20374 158.5
[M+HCOO]- 321.20468 178.2
[M+CH3COO]- 335.22033 200.5
[M+Na-2H]- 297.18115 166.2
[M]+ 276.20593 155.9
[M]- 276.20703 155.9
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