CID 109061

61203-99-4

Structural Information

Molecular Formula
C16H21N
SMILES
CCCC1CCC(CC1)C2=CC=C(C=C2)C#N
InChI
InChI=1S/C16H21N/c1-2-3-13-4-8-15(9-5-13)16-10-6-14(12-17)7-11-16/h6-7,10-11,13,15H,2-5,8-9H2,1H3
InChIKey
XXUSEPRYHRDKFV-UHFFFAOYSA-N
Compound name
4-(4-propylcyclohexyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2077
Patents

227.1674 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.17468 154.4
[M+Na]+ 250.15662 162.1
[M-H]- 226.16012 159.3
[M+NH4]+ 245.20122 170.7
[M+K]+ 266.13056 156.0
[M+H-H2O]+ 210.16466 141.2
[M+HCOO]- 272.16560 170.8
[M+CH3COO]- 286.18125 203.6
[M+Na-2H]- 248.14207 157.0
[M]+ 227.16685 146.1
[M]- 227.16795 146.1
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