CID 109063

4-(4-pentylcyclohexyl)benzonitrile

Structural Information

Molecular Formula
C18H25N
SMILES
CCCCCC1CCC(CC1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C18H25N/c1-2-3-4-5-15-6-10-17(11-7-15)18-12-8-16(14-19)9-13-18/h8-9,12-13,15,17H,2-7,10-11H2,1H3
InChIKey
FURZYCFZFBYJBT-UHFFFAOYSA-N
Compound name
4-(4-pentylcyclohexyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

2
References

2186
Patents

255.1987 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.205976 162.2
[M+Na]+ 278.187918 169.1
[M-H]- 254.191424 166.7
[M+NH4]+ 273.232523 177.5
[M+K]+ 294.161858 162.5
[M+H-H2O]+ 238.195960 148.6
[M+HCOO]- 300.196901 178.0
[M+CH3COO]- 314.212551 209.0
[M+Na-2H]- 276.173366 163.8
[M]+ 255.19815142 154.5
[M]- 255.19924858 154.5
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