CID 2809813

1-diphenylmethyl-4-(2-hydroxy-3-phenylthiopropyl)piperazine

Structural Information

Molecular Formula
C26H30N2OS
SMILES
C1CN(CCN1CC(CSC2=CC=CC=C2)O)C(C3=CC=CC=C3)C4=CC=CC=C4
InChI
InChI=1S/C26H30N2OS/c29-24(21-30-25-14-8-3-9-15-25)20-27-16-18-28(19-17-27)26(22-10-4-1-5-11-22)23-12-6-2-7-13-23/h1-15,24,26,29H,16-21H2
InChIKey
FRBYSIBLYIDZCW-UHFFFAOYSA-N
Compound name
1-(4-benzhydrylpiperazin-1-yl)-3-phenylsulfanylpropan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

418.2079 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.21518 199.5
[M+Na]+ 441.19712 200.5
[M-H]- 417.20062 205.6
[M+NH4]+ 436.24172 205.1
[M+K]+ 457.17106 192.9
[M+H-H2O]+ 401.20516 187.7
[M+HCOO]- 463.20610 207.4
[M+CH3COO]- 477.22175 205.0
[M+Na-2H]- 439.18257 198.0
[M]+ 418.20735 194.9
[M]- 418.20845 194.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe