CID 413327

1,4-bis((4-chlorophenyl)phenylmethyl)piperazine

Structural Information

Molecular Formula
C30H28Cl2N2
SMILES
C1CN(CCN1C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl)C(C4=CC=CC=C4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C30H28Cl2N2/c31-27-15-11-25(12-16-27)29(23-7-3-1-4-8-23)33-19-21-34(22-20-33)30(24-9-5-2-6-10-24)26-13-17-28(32)18-14-26/h1-18,29-30H,19-22H2
InChIKey
ZHKWYPRSELVIIG-UHFFFAOYSA-N
Compound name
1,4-bis[(4-chlorophenyl)-phenylmethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

486.16296 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.17024 217.4
[M+Na]+ 509.15218 220.6
[M-H]- 485.15568 226.3
[M+NH4]+ 504.19678 221.1
[M+K]+ 525.12612 210.4
[M+H-H2O]+ 469.16022 202.8
[M+HCOO]- 531.16116 220.7
[M+CH3COO]- 545.17681 222.2
[M+Na-2H]- 507.13763 215.1
[M]+ 486.16241 214.3
[M]- 486.16351 214.3
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