CID 12700038

5chcaacch

Structural Information

Molecular Formula
C19H31NO2
SMILES
CCCCCC1CCC(CC1)C(=O)OC2CCC(CC2)C#N
InChI
InChI=1S/C19H31NO2/c1-2-3-4-5-15-6-10-17(11-7-15)19(21)22-18-12-8-16(14-20)9-13-18/h15-18H,2-13H2,1H3
InChIKey
VGPBGEONUAKJGI-UHFFFAOYSA-N
Compound name
(4-cyanocyclohexyl) 4-pentylcyclohexane-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

305.23547 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.242746 173.3
[M+Na]+ 328.224688 177.1
[M-H]- 304.228194 177.0
[M+NH4]+ 323.269293 186.4
[M+K]+ 344.198628 171.7
[M+H-H2O]+ 288.232730 159.7
[M+HCOO]- 350.233671 184.6
[M+CH3COO]- 364.249321 215.8
[M+Na-2H]- 326.210136 171.1
[M]+ 305.23492142 163.5
[M]- 305.23601858 163.5
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