CID 18596964

4-pentyl-4'-propyl-[1,1'-bi(cyclohexane)]-4-carbonitrile

Structural Information

Molecular Formula
C21H37N
SMILES
CCCCCC1(CCC(CC1)C2CCC(CC2)CCC)C#N
InChI
InChI=1S/C21H37N/c1-3-5-6-14-21(17-22)15-12-20(13-16-21)19-10-8-18(7-4-2)9-11-19/h18-20H,3-16H2,1-2H3
InChIKey
FPWFNVGRAFGQQV-UHFFFAOYSA-N
Compound name
1-pentyl-4-(4-propylcyclohexyl)cyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

303.2926 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.29988 175.0
[M+Na]+ 326.28182 179.3
[M-H]- 302.28532 178.8
[M+NH4]+ 321.32642 190.3
[M+K]+ 342.25576 172.1
[M+H-H2O]+ 286.28986 161.8
[M+HCOO]- 348.29080 186.2
[M+CH3COO]- 362.30645 217.6
[M+Na-2H]- 324.26727 173.8
[M]+ 303.29205 164.8
[M]- 303.29315 164.8
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