CID 22373586

137529-41-0

Structural Information

Molecular Formula
C27H33F3
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)F)F
InChI
InChI=1S/C27H33F3/c1-2-3-18-4-6-19(7-5-18)20-8-10-21(11-9-20)22-12-14-23(15-13-22)24-16-25(28)27(30)26(29)17-24/h12-21H,2-11H2,1H3
InChIKey
LQRASBADJFXRBP-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-[4-[4-(4-propylcyclohexyl)cyclohexyl]phenyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

171
Patents

414.25345 Da
Monoisotopic Mass

10.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.26073 206.1
[M+Na]+ 437.24267 209.2
[M-H]- 413.24617 212.5
[M+NH4]+ 432.28727 215.7
[M+K]+ 453.21661 200.7
[M+H-H2O]+ 397.25071 192.2
[M+HCOO]- 459.25165 216.4
[M+CH3COO]- 473.26730 212.1
[M+Na-2H]- 435.22812 199.0
[M]+ 414.25290 194.5
[M]- 414.25400 194.5
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