CID 20717225

145804-13-3

Structural Information

Molecular Formula
C23H29F2NO2
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C(=O)OC3=CC(=C(C(=C3)F)C#N)F
InChI
InChI=1S/C23H29F2NO2/c1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(27)28-19-12-21(24)20(14-26)22(25)13-19/h12-13,15-18H,2-11H2,1H3
InChIKey
BWAMUSVWLHSDDF-UHFFFAOYSA-N
Compound name
(4-cyano-3,5-difluorophenyl) 4-(4-propylcyclohexyl)cyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

389.21664 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.22392 191.0
[M+Na]+ 412.20586 196.9
[M-H]- 388.20936 194.8
[M+NH4]+ 407.25046 200.8
[M+K]+ 428.17980 188.8
[M+H-H2O]+ 372.21390 174.5
[M+HCOO]- 434.21484 200.1
[M+CH3COO]- 448.23049 230.6
[M+Na-2H]- 410.19131 185.5
[M]+ 389.21609 178.7
[M]- 389.21719 178.7
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

No patent data available for this compound.