CID 103366

65355-36-4

Structural Information

Molecular Formula
C18H31N
SMILES
CCCCCC1CCC(CC1)C2CCC(CC2)C#N
InChI
InChI=1S/C18H31N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h15-18H,2-13H2,1H3
InChIKey
HWMHRQOJZXBQBL-UHFFFAOYSA-N
Compound name
4-(4-pentylcyclohexyl)cyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

64
Patents

261.24564 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.252916 163.3
[M+Na]+ 284.234858 167.6
[M-H]- 260.238364 167.2
[M+NH4]+ 279.279463 178.3
[M+K]+ 300.208798 161.4
[M+H-H2O]+ 244.242900 150.0
[M+HCOO]- 306.243841 175.3
[M+CH3COO]- 320.259491 210.0
[M+Na-2H]- 282.220306 162.6
[M]+ 261.24509142 151.9
[M]- 261.24618858 151.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe