CID 103752

2-phenyl-2-(2-piperidinoethyl)-3-methylvaleronitrile

Structural Information

Molecular Formula
C19H28N2
SMILES
CCC(C)C(CCN1CCCCC1)(C#N)C2=CC=CC=C2
InChI
InChI=1S/C19H28N2/c1-3-17(2)19(16-20,18-10-6-4-7-11-18)12-15-21-13-8-5-9-14-21/h4,6-7,10-11,17H,3,5,8-9,12-15H2,1-2H3
InChIKey
JHWFWJSHRYEDOF-UHFFFAOYSA-N
Compound name
3-methyl-2-phenyl-2-(2-piperidin-1-ylethyl)pentanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

284.22525 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.232526 172.8
[M+Na]+ 307.214468 177.2
[M-H]- 283.217974 175.0
[M+NH4]+ 302.259073 185.0
[M+K]+ 323.188408 171.4
[M+H-H2O]+ 267.222510 157.8
[M+HCOO]- 329.223451 184.4
[M+CH3COO]- 343.239101 213.0
[M+Na-2H]- 305.199916 174.4
[M]+ 284.22470142 163.9
[M]- 284.22579858 163.9
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