CID 3086879

1-(1-(5-chloro-2-((4-chlorophenyl)thio)phenyl)ethyl)-4-phenylpiperazine monohydrochloride

Structural Information

Molecular Formula
C24H24Cl2N2S
SMILES
CC(C1=C(C=CC(=C1)Cl)SC2=CC=C(C=C2)Cl)N3CCN(CC3)C4=CC=CC=C4
InChI
InChI=1S/C24H24Cl2N2S/c1-18(27-13-15-28(16-14-27)21-5-3-2-4-6-21)23-17-20(26)9-12-24(23)29-22-10-7-19(25)8-11-22/h2-12,17-18H,13-16H2,1H3
InChIKey
VELCLEYRXUDVOS-UHFFFAOYSA-N
Compound name
1-[1-[5-chloro-2-(4-chlorophenyl)sulfanylphenyl]ethyl]-4-phenylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

442.10373 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.11101 200.6
[M+Na]+ 465.09295 207.1
[M-H]- 441.09645 208.5
[M+NH4]+ 460.13755 208.5
[M+K]+ 481.06689 197.8
[M+H-H2O]+ 425.10099 189.8
[M+HCOO]- 487.10193 201.8
[M+CH3COO]- 501.11758 207.7
[M+Na-2H]- 463.07840 197.8
[M]+ 442.10318 201.3
[M]- 442.10428 201.3
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.