CID 20524819

3chcaacch

Structural Information

Molecular Formula
C17H27NO2
SMILES
CCCC1CCC(CC1)C(=O)OC2CCC(CC2)C#N
InChI
InChI=1S/C17H27NO2/c1-2-3-13-4-8-15(9-5-13)17(19)20-16-10-6-14(12-18)7-11-16/h13-16H,2-11H2,1H3
InChIKey
ONGWDDNQJZORTE-UHFFFAOYSA-N
Compound name
(4-cyanocyclohexyl) 4-propylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

277.2042 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.21148 165.7
[M+Na]+ 300.19342 170.2
[M-H]- 276.19692 169.7
[M+NH4]+ 295.23802 179.8
[M+K]+ 316.16736 165.3
[M+H-H2O]+ 260.20146 152.4
[M+HCOO]- 322.20240 177.6
[M+CH3COO]- 336.21805 210.4
[M+Na-2H]- 298.17887 164.4
[M]+ 277.20365 155.3
[M]- 277.20475 155.3
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.