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 207.6
[M+Na]+ 473.17886 210.7
[M-H]- 449.18236 214.8
[M+NH4]+ 468.22346 213.9
[M+K]+ 489.15280 201.2
[M+H-H2O]+ 433.18690 195.4
[M+HCOO]- 495.18784 212.8
[M+CH3COO]- 509.20349 213.4
[M+Na-2H]- 471.16431 205.4
[M]+ 450.18909 206.9
[M]- 450.19019 206.9
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.