CID 3072742

143760-04-7

Structural Information

Molecular Formula
C29H36N2OS
SMILES
C1CN(CCN1CCCC(C2=CC=CC=C2)C3=CC=CC=C3)CC(CSC4=CC=CC=C4)O
InChI
InChI=1S/C29H36N2OS/c32-27(24-33-28-15-8-3-9-16-28)23-31-21-19-30(20-22-31)18-10-17-29(25-11-4-1-5-12-25)26-13-6-2-7-14-26/h1-9,11-16,27,29,32H,10,17-24H2
InChIKey
PBMZBYMERXLATQ-UHFFFAOYSA-N
Compound name
1-[4-(4,4-diphenylbutyl)piperazin-1-yl]-3-phenylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

460.25482 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.26210 211.5
[M+Na]+ 483.24404 211.1
[M-H]- 459.24754 216.9
[M+NH4]+ 478.28864 215.3
[M+K]+ 499.21798 202.8
[M+H-H2O]+ 443.25208 199.1
[M+HCOO]- 505.25302 218.3
[M+CH3COO]- 519.26867 215.6
[M+Na-2H]- 481.22949 208.6
[M]+ 460.25427 207.7
[M]- 460.25537 207.7
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

patents stripe