CID 20594568

4-propyl-4'-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-1,1'-bi(cyclohexane)

Structural Information

Molecular Formula
C22H29F5O
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C(=C3)F)OC(F)(F)F)F
InChI
InChI=1S/C22H29F5O/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(23)21(20(24)13-18)28-22(25,26)27/h12-17H,2-11H2,1H3
InChIKey
LKXPDTBUMSXNFK-UHFFFAOYSA-N
Compound name
1,3-difluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]-2-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

404.21387 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.22115 199.3
[M+Na]+ 427.20309 203.0
[M-H]- 403.20659 200.5
[M+NH4]+ 422.24769 209.8
[M+K]+ 443.17703 196.6
[M+H-H2O]+ 387.21113 185.9
[M+HCOO]- 449.21207 206.6
[M+CH3COO]- 463.22772 225.0
[M+Na-2H]- 425.18854 193.2
[M]+ 404.21332 186.9
[M]- 404.21442 186.9
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