CID 3062939

1-(3-(3-bromophenyl)-3-(phenylthio)propyl)-4-(3-chlorophenyl)piperazine monohydrochloride

Structural Information

Molecular Formula
C25H26BrClN2S
SMILES
C1CN(CCN1CCC(C2=CC(=CC=C2)Br)SC3=CC=CC=C3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C25H26BrClN2S/c26-21-7-4-6-20(18-21)25(30-24-10-2-1-3-11-24)12-13-28-14-16-29(17-15-28)23-9-5-8-22(27)19-23/h1-11,18-19,25H,12-17H2
InChIKey
XZVBMGGEXJTACJ-UHFFFAOYSA-N
Compound name
1-[3-(3-bromophenyl)-3-phenylsulfanylpropyl]-4-(3-chlorophenyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.06885 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.07613 200.9
[M+Na]+ 523.05807 208.8
[M-H]- 499.06157 211.3
[M+NH4]+ 518.10267 210.2
[M+K]+ 539.03201 193.3
[M+H-H2O]+ 483.06611 197.7
[M+HCOO]- 545.06705 205.6
[M+CH3COO]- 559.08270 209.9
[M+Na-2H]- 521.04352 201.1
[M]+ 500.06830 218.9
[M]- 500.06940 218.9
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.