CID 126551449

Schembl18472191

Structural Information

Molecular Formula
C22H29F3
SMILES
CCCC1CCC(CC1)C2CCC(=CC2)C3=CC=C(C=C3)C(F)(F)F
InChI
InChI=1S/C22H29F3/c1-2-3-16-4-6-17(7-5-16)18-8-10-19(11-9-18)20-12-14-21(15-13-20)22(23,24)25/h10,12-18H,2-9,11H2,1H3
InChIKey
ITRLAFDPRWOXOC-UHFFFAOYSA-N
Compound name
1-[4-(4-propylcyclohexyl)cyclohexen-1-yl]-4-(trifluoromethyl)benzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

350.22214 Da
Monoisotopic Mass

8.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.22942 186.9
[M+Na]+ 373.21136 189.7
[M-H]- 349.21486 190.5
[M+NH4]+ 368.25596 199.4
[M+K]+ 389.18530 183.3
[M+H-H2O]+ 333.21940 175.2
[M+HCOO]- 395.22034 197.7
[M+CH3COO]- 409.23599 214.8
[M+Na-2H]- 371.19681 184.4
[M]+ 350.22159 176.0
[M]- 350.22269 176.0
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