CID 22131717

Tfbet5bch

Structural Information

Molecular Formula
C31H41F3
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)CCC3=CC=C(C=C3)C4=CC(=C(C(=C4)F)F)F
InChI
InChI=1S/C31H41F3/c1-2-3-4-5-22-8-14-25(15-9-22)26-16-10-23(11-17-26)6-7-24-12-18-27(19-13-24)28-20-29(32)31(34)30(33)21-28/h12-13,18-23,25-26H,2-11,14-17H2,1H3
InChIKey
PYYRUASWGOIZAL-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-[4-[2-[4-(4-pentylcyclohexyl)cyclohexyl]ethyl]phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

470.31604 Da
Monoisotopic Mass

12.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.32332 223.7
[M+Na]+ 493.30526 224.9
[M-H]- 469.30876 229.2
[M+NH4]+ 488.34986 230.9
[M+K]+ 509.27920 215.6
[M+H-H2O]+ 453.31330 208.9
[M+HCOO]- 515.31424 232.5
[M+CH3COO]- 529.32989 241.0
[M+Na-2H]- 491.29071 214.3
[M]+ 470.31549 213.3
[M]- 470.31659 213.3
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