CID 67568100

Schembl8375654

Structural Information

Molecular Formula
C24H25F3O
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C#CC3=CC=C(C=C3)OC(F)(F)F
InChI
InChI=1S/C24H25F3O/c1-2-3-18-6-12-21(13-7-18)22-14-8-19(9-15-22)4-5-20-10-16-23(17-11-20)28-24(25,26)27/h8-11,14-18,21H,2-3,6-7,12-13H2,1H3
InChIKey
AFYCKFRCGVCPME-UHFFFAOYSA-N
Compound name
1-(4-propylcyclohexyl)-4-[2-[4-(trifluoromethoxy)phenyl]ethynyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

386.18576 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19304 193.6
[M+Na]+ 409.17498 201.2
[M-H]- 385.17848 195.2
[M+NH4]+ 404.21958 203.2
[M+K]+ 425.14892 191.1
[M+H-H2O]+ 369.18302 176.3
[M+HCOO]- 431.18396 202.1
[M+CH3COO]- 445.19961 223.1
[M+Na-2H]- 407.16043 191.3
[M]+ 386.18521 181.8
[M]- 386.18631 181.8
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

patents stripe