CID 549580

88639-41-2

Structural Information

Molecular Formula
C22H31N
SMILES
CCCC1CCC(CC1)C2CCC(CC2)C3=CC=C(C=C3)C#N
InChI
InChI=1S/C22H31N/c1-2-3-17-4-8-19(9-5-17)21-12-14-22(15-13-21)20-10-6-18(16-23)7-11-20/h6-7,10-11,17,19,21-22H,2-5,8-9,12-15H2,1H3
InChIKey
WQJVIFBSXSFHDA-UHFFFAOYSA-N
Compound name
4-[4-(4-propylcyclohexyl)cyclohexyl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

132
Patents

309.24564 Da
Monoisotopic Mass

8.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.25292 177.5
[M+Na]+ 332.23486 182.6
[M-H]- 308.23836 183.6
[M+NH4]+ 327.27946 190.3
[M+K]+ 348.20880 173.8
[M+H-H2O]+ 292.24290 162.7
[M+HCOO]- 354.24384 189.3
[M+CH3COO]- 368.25949 184.9
[M+Na-2H]- 330.22031 175.8
[M]+ 309.24509 165.0
[M]- 309.24619 165.0
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