CID 604783

4-butyl-4'-(4-(trifluoromethoxy)phenyl)-1,1'-bi(cyclohexane)

Structural Information

Molecular Formula
C23H33F3O
SMILES
CCCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C23H33F3O/c1-2-3-4-17-5-7-18(8-6-17)19-9-11-20(12-10-19)21-13-15-22(16-14-21)27-23(24,25)26/h13-20H,2-12H2,1H3
InChIKey
CBZNJTPIKWQADV-UHFFFAOYSA-N
Compound name
1-[4-(4-butylcyclohexyl)cyclohexyl]-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

267
Patents

382.24835 Da
Monoisotopic Mass

10.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.25563 196.4
[M+Na]+ 405.23757 197.6
[M-H]- 381.24107 199.3
[M+NH4]+ 400.28217 207.3
[M+K]+ 421.21151 191.8
[M+H-H2O]+ 365.24561 184.3
[M+HCOO]- 427.24655 205.6
[M+CH3COO]- 441.26220 220.2
[M+Na-2H]- 403.22302 192.4
[M]+ 382.24780 185.8
[M]- 382.24890 185.8
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.