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

1
Patents

284.22525 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.23253 172.8
[M+Na]+ 307.21447 177.2
[M-H]- 283.21797 175.0
[M+NH4]+ 302.25907 185.0
[M+K]+ 323.18841 171.4
[M+H-H2O]+ 267.22251 157.8
[M+HCOO]- 329.22345 184.4
[M+CH3COO]- 343.23910 213.0
[M+Na-2H]- 305.19992 174.4
[M]+ 284.22470 163.9
[M]- 284.22580 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