CID 91053

1-benzyl-4-(2-(n-(alpha-(p-chlorophenyl)benzyl)-n-methylamino)ethyl)piperazine dimaleate

Structural Information

Molecular Formula
C27H32ClN3
SMILES
CN(CCN1CCN(CC1)CC2=CC=CC=C2)C(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H32ClN3/c1-29(27(24-10-6-3-7-11-24)25-12-14-26(28)15-13-25)16-17-30-18-20-31(21-19-30)22-23-8-4-2-5-9-23/h2-15,27H,16-22H2,1H3
InChIKey
FXVKDKJLMXPDNH-UHFFFAOYSA-N
Compound name
2-(4-benzylpiperazin-1-yl)-N-[(4-chlorophenyl)-phenylmethyl]-N-methylethanamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.2285 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.23578 208.3
[M+Na]+ 456.21772 209.9
[M-H]- 432.22122 216.5
[M+NH4]+ 451.26232 214.5
[M+K]+ 472.19166 202.0
[M+H-H2O]+ 416.22576 194.4
[M+HCOO]- 478.22670 219.2
[M+CH3COO]- 492.24235 214.2
[M+Na-2H]- 454.20317 207.9
[M]+ 433.22795 205.9
[M]- 433.22905 205.9
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

No patent data available for this compound.