CID 11772113

131819-23-3

Structural Information

Molecular Formula
C21H29F3
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C21H29F3/c1-2-3-14-4-6-15(7-5-14)16-8-10-17(11-9-16)18-12-19(22)21(24)20(23)13-18/h12-17H,2-11H2,1H3
InChIKey
FEWMLRARKGRCCE-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-[4-(4-propylcyclohexyl)cyclohexyl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

404
Patents

338.22214 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 339.22942 184.2
[M+Na]+ 361.21136 187.8
[M-H]- 337.21486 188.1
[M+NH4]+ 356.25596 197.5
[M+K]+ 377.18530 181.3
[M+H-H2O]+ 321.21940 172.5
[M+HCOO]- 383.22034 195.5
[M+CH3COO]- 397.23599 214.8
[M+Na-2H]- 359.19681 179.0
[M]+ 338.22159 172.9
[M]- 338.22269 172.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe