CID 70415

1-benzyl-4-(o-toluidino)piperidine-4-carbonitrile

Structural Information

Molecular Formula
C20H23N3
SMILES
CC1=CC=CC=C1NC2(CCN(CC2)CC3=CC=CC=C3)C#N
InChI
InChI=1S/C20H23N3/c1-17-7-5-6-10-19(17)22-20(16-21)11-13-23(14-12-20)15-18-8-3-2-4-9-18/h2-10,22H,11-15H2,1H3
InChIKey
PZPLFWQZPIAMRU-UHFFFAOYSA-N
Compound name
1-benzyl-4-(2-methylanilino)piperidine-4-carbonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

9
Patents

305.1892 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 306.196476 176.9
[M+Na]+ 328.178418 184.3
[M-H]- 304.181924 182.1
[M+NH4]+ 323.223023 189.7
[M+K]+ 344.152358 175.6
[M+H-H2O]+ 288.186460 160.7
[M+HCOO]- 350.187401 192.5
[M+CH3COO]- 364.203051 184.9
[M+Na-2H]- 326.163866 180.3
[M]+ 305.18865142 167.0
[M]- 305.18974858 167.0
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