CID 14875956

Trans-4-trifluoromethylcyclohexyl trans-4-pentylcyclohexanecarboxylate

Structural Information

Molecular Formula
C19H31F3O2
SMILES
CCCCCC1CCC(CC1)C(=O)OC2CCC(CC2)C(F)(F)F
InChI
InChI=1S/C19H31F3O2/c1-2-3-4-5-14-6-8-15(9-7-14)18(23)24-17-12-10-16(11-13-17)19(20,21)22/h14-17H,2-13H2,1H3
InChIKey
OHMGUQFOIHZXKB-UHFFFAOYSA-N
Compound name
[4-(trifluoromethyl)cyclohexyl] 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

348.2276 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23488 186.7
[M+Na]+ 371.21682 187.5
[M-H]- 347.22032 186.6
[M+NH4]+ 366.26142 199.3
[M+K]+ 387.19076 183.8
[M+H-H2O]+ 331.22486 176.5
[M+HCOO]- 393.22580 195.4
[M+CH3COO]- 407.24145 212.8
[M+Na-2H]- 369.20227 182.3
[M]+ 348.22705 177.0
[M]- 348.22815 177.0
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