CID 216746

1-(2-benzylbenzyl)-4-(2-cyanoethyl)piperazine maleate

Structural Information

Molecular Formula
C21H25N3
SMILES
C1CN(CCN1CCC#N)CC2=CC=CC=C2CC3=CC=CC=C3
InChI
InChI=1S/C21H25N3/c22-11-6-12-23-13-15-24(16-14-23)18-21-10-5-4-9-20(21)17-19-7-2-1-3-8-19/h1-5,7-10H,6,12-18H2
InChIKey
ZSHXXESZTBDINQ-UHFFFAOYSA-N
Compound name
3-[4-[(2-benzylphenyl)methyl]piperazin-1-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.20483 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.21211 177.2
[M+Na]+ 342.19405 183.4
[M-H]- 318.19755 180.1
[M+NH4]+ 337.23865 186.3
[M+K]+ 358.16799 174.7
[M+H-H2O]+ 302.20209 159.4
[M+HCOO]- 364.20303 190.0
[M+CH3COO]- 378.21868 184.1
[M+Na-2H]- 340.17950 179.0
[M]+ 319.20428 168.1
[M]- 319.20538 168.1
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

No patent data available for this compound.