CID 600660

Benzene, 1-[2-(4'-pentyl[1,1'-bicyclohexyl]-4-yl)ethyl]-4-(trifluoromethoxy)-

Structural Information

Molecular Formula
C26H39F3O
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)CCC3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C26H39F3O/c1-2-3-4-5-20-8-14-23(15-9-20)24-16-10-21(11-17-24)6-7-22-12-18-25(19-13-22)30-26(27,28)29/h12-13,18-21,23-24H,2-11,14-17H2,1H3
InChIKey
RYMLZGLQIFOCLA-UHFFFAOYSA-N
Compound name
1-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]-4-(trifluoromethoxy)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

99
Patents

424.2953 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.30258 209.7
[M+Na]+ 447.28452 209.6
[M-H]- 423.28802 212.0
[M+NH4]+ 442.32912 218.9
[M+K]+ 463.25846 203.0
[M+H-H2O]+ 407.29256 197.0
[M+HCOO]- 469.29350 217.8
[M+CH3COO]- 483.30915 228.9
[M+Na-2H]- 445.26997 204.1
[M]+ 424.29475 200.1
[M]- 424.29585 200.1
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