CID 13574797

94353-27-2

Structural Information

Molecular Formula
C25H34FNO2
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC(=C(C=C3)C#N)F
InChI
InChI=1S/C25H34FNO2/c1-2-3-4-5-18-6-8-19(9-7-18)20-10-12-21(13-11-20)25(28)29-23-15-14-22(17-27)24(26)16-23/h14-16,18-21H,2-13H2,1H3
InChIKey
SVDMTUZFFVVQQG-UHFFFAOYSA-N
Compound name
(4-cyano-3-fluorophenyl) 4-(4-pentylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

399.25735 Da
Monoisotopic Mass

8.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.26463 197.0
[M+Na]+ 422.24657 201.3
[M-H]- 398.25007 201.4
[M+NH4]+ 417.29117 206.3
[M+K]+ 438.22051 193.0
[M+H-H2O]+ 382.25461 180.8
[M+HCOO]- 444.25555 206.4
[M+CH3COO]- 458.27120 232.4
[M+Na-2H]- 420.23202 191.7
[M]+ 399.25680 186.0
[M]- 399.25790 186.0
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