CID 91093

1-(p-tert-butylbenzyl)-4-(2-(alpha-(p-chlorophenyl)benzylthio)ethyl)piperazine dimaleate

Structural Information

Molecular Formula
C30H37ClN2S
SMILES
CC(C)(C)C1=CC=C(C=C1)CN2CCN(CC2)CCSC(C3=CC=CC=C3)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C30H37ClN2S/c1-30(2,3)27-13-9-24(10-14-27)23-33-19-17-32(18-20-33)21-22-34-29(25-7-5-4-6-8-25)26-11-15-28(31)16-12-26/h4-16,29H,17-23H2,1-3H3
InChIKey
CWYXYRDWIYCHMO-UHFFFAOYSA-N
Compound name
1-[(4-tert-butylphenyl)methyl]-4-[2-[(4-chlorophenyl)-phenylmethyl]sulfanylethyl]piperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.2366 Da
Monoisotopic Mass

7.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.24388 224.3
[M+Na]+ 515.22582 240.4
[M+NH4]+ 510.27042 233.0
[M+K]+ 531.19976 226.8
[M-H]- 491.22932 232.8
[M+Na-2H]- 513.21127 234.9
[M]+ 492.23605 230.2
[M]- 492.23715 230.2
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.