CID 115465

1-(2-(n-(1,2-diphenylethyl)-n-methylamino)ethyl)-4-(2-pyrimidyl)piperazine trihydrochloride

Structural Information

Molecular Formula
C25H31N5
SMILES
CN(CCN1CCN(CC1)C2=NC=CC=N2)C(CC3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C25H31N5/c1-28(15-16-29-17-19-30(20-18-29)25-26-13-8-14-27-25)24(23-11-6-3-7-12-23)21-22-9-4-2-5-10-22/h2-14,24H,15-21H2,1H3
InChIKey
SJJONEGCDFBUQG-UHFFFAOYSA-N
Compound name
N-methyl-1,2-diphenyl-N-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]ethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

401.25793 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.26521 199.8
[M+Na]+ 424.24715 200.5
[M-H]- 400.25065 205.5
[M+NH4]+ 419.29175 203.2
[M+K]+ 440.22109 193.7
[M+H-H2O]+ 384.25519 184.3
[M+HCOO]- 446.25613 213.1
[M+CH3COO]- 460.27178 205.1
[M+Na-2H]- 422.23260 202.3
[M]+ 401.25738 194.7
[M]- 401.25848 194.7
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.