CID 60032791

1-(4-pentylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene

Structural Information

Molecular Formula
C26H29F3O
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C26H29F3O/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/h10-13,16-20,23H,2-5,8-9,14-15H2,1H3
InChIKey
RLPWBXPVBLGXBM-UHFFFAOYSA-N
Compound name
1-(4-pentylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

414.21704 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.22432 201.3
[M+Na]+ 437.20626 208.1
[M-H]- 413.20976 202.6
[M+NH4]+ 432.25086 209.9
[M+K]+ 453.18020 197.6
[M+H-H2O]+ 397.21430 183.7
[M+HCOO]- 459.21524 209.2
[M+CH3COO]- 473.23089 228.4
[M+Na-2H]- 435.19171 198.1
[M]+ 414.21649 190.2
[M]- 414.21759 190.2
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