CID 216746

1-piperazinepropanenitrile, 4-((2-(phenylmethyl)phenyl)methyl)-, (z)-2-butenedioate (1:1)

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]+ 320.212106 177.2
[M+Na]+ 342.194048 183.4
[M-H]- 318.197554 180.1
[M+NH4]+ 337.238653 186.3
[M+K]+ 358.167988 174.7
[M+H-H2O]+ 302.202090 159.4
[M+HCOO]- 364.203031 190.0
[M+CH3COO]- 378.218681 184.1
[M+Na-2H]- 340.179496 179.0
[M]+ 319.20428142 168.1
[M]- 319.20537858 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.