CID 19818238

1,2,3-trifluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene

Structural Information

Molecular Formula
C19H27F3
SMILES
CCCCCC1CCC(CC1)CCC2=CC(=C(C(=C2)F)F)F
InChI
InChI=1S/C19H27F3/c1-2-3-4-5-14-6-8-15(9-7-14)10-11-16-12-17(20)19(22)18(21)13-16/h12-15H,2-11H2,1H3
InChIKey
XLUFQXCXTHDHEJ-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-[2-(4-pentylcyclohexyl)ethyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

312.20648 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.21376 175.9
[M+Na]+ 335.19570 181.2
[M-H]- 311.19920 177.3
[M+NH4]+ 330.24030 190.9
[M+K]+ 351.16964 175.3
[M+H-H2O]+ 295.20374 165.4
[M+HCOO]- 357.20468 190.9
[M+CH3COO]- 371.22033 210.8
[M+Na-2H]- 333.18115 173.3
[M]+ 312.20593 170.5
[M]- 312.20703 170.5
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