CID 91095

1-(2-(alpha-(p-chlorophenyl)benzylthio)ethyl)-4-phenethylpiperazine dimaleate

Structural Information

Molecular Formula
C27H31ClN2S
SMILES
C1CN(CCN1CCC2=CC=CC=C2)CCSC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C27H31ClN2S/c28-26-13-11-25(12-14-26)27(24-9-5-2-6-10-24)31-22-21-30-19-17-29(18-20-30)16-15-23-7-3-1-4-8-23/h1-14,27H,15-22H2
InChIKey
TXNYYBDWYXFMAO-UHFFFAOYSA-N
Compound name
1-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]-4-(2-phenylethyl)piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.18964 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.19692 209.5
[M+Na]+ 473.17886 226.2
[M+NH4]+ 468.22346 218.9
[M+K]+ 489.15280 212.0
[M-H]- 449.18236 218.6
[M+Na-2H]- 471.16431 221.1
[M]+ 450.18909 215.6
[M]- 450.19019 215.6
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.