CID 19702567

137529-40-9

Structural Information

Molecular Formula
C26H31F3
SMILES
CCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)C4=CC(=C(C(=C4)F)F)F
InChI
InChI=1S/C26H31F3/c1-2-17-3-5-18(6-4-17)19-7-9-20(10-8-19)21-11-13-22(14-12-21)23-15-24(27)26(29)25(28)16-23/h11-20H,2-10H2,1H3
InChIKey
ZLIZIVXWHBEWMW-UHFFFAOYSA-N
Compound name
5-[4-[4-(4-ethylcyclohexyl)cyclohexyl]phenyl]-1,2,3-trifluorobenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

127
Patents

400.2378 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.24508 201.6
[M+Na]+ 423.22702 205.2
[M-H]- 399.23052 208.3
[M+NH4]+ 418.27162 211.9
[M+K]+ 439.20096 196.9
[M+H-H2O]+ 383.23506 187.9
[M+HCOO]- 445.23600 212.3
[M+CH3COO]- 459.25165 208.1
[M+Na-2H]- 421.21247 195.1
[M]+ 400.23725 189.7
[M]- 400.23835 189.7
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