CID 11961841

Schembl9505555

Structural Information

Molecular Formula
C23H31F3
SMILES
CCCCCC1CCC(CC1)C2CCC(=CC2)C3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C23H31F3/c1-2-3-4-5-16-6-8-17(9-7-16)18-10-12-19(13-11-18)20-14-21(24)23(26)22(25)15-20/h12,14-18H,2-11,13H2,1H3
InChIKey
WHCVSNGXQLVVGY-UHFFFAOYSA-N
Compound name
1,2,3-trifluoro-5-[4-(4-pentylcyclohexyl)cyclohexen-1-yl]benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

364.2378 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.24508 191.6
[M+Na]+ 387.22702 195.3
[M-H]- 363.23052 195.5
[M+NH4]+ 382.27162 203.9
[M+K]+ 403.20096 188.2
[M+H-H2O]+ 347.23506 179.5
[M+HCOO]- 409.23600 203.6
[M+CH3COO]- 423.25165 220.3
[M+Na-2H]- 385.21247 186.3
[M]+ 364.23725 182.4
[M]- 364.23835 182.4
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