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 221.5
[M+Na]+ 515.22582 224.5
[M-H]- 491.22932 228.9
[M+NH4]+ 510.27042 226.6
[M+K]+ 531.19976 215.1
[M+H-H2O]+ 475.23386 209.3
[M+HCOO]- 537.23480 224.1
[M+CH3COO]- 551.25045 226.5
[M+Na-2H]- 513.21127 218.0
[M]+ 492.23605 221.7
[M]- 492.23715 221.7
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.