CID 3086867

4-(1-(5-chloro-2-(phenylthio)phenyl)ethyl)-1-piperazineethanol (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C20H25ClN2OS
SMILES
CC(C1=C(C=CC(=C1)Cl)SC2=CC=CC=C2)N3CCN(CC3)CCO
InChI
InChI=1S/C20H25ClN2OS/c1-16(23-11-9-22(10-12-23)13-14-24)19-15-17(21)7-8-20(19)25-18-5-3-2-4-6-18/h2-8,15-16,24H,9-14H2,1H3
InChIKey
VHPKAELPVAOQFA-UHFFFAOYSA-N
Compound name
2-[4-[1-(5-chloro-2-phenylsulfanylphenyl)ethyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1376 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14488 188.3
[M+Na]+ 399.12682 202.8
[M+NH4]+ 394.17142 196.8
[M+K]+ 415.10076 191.6
[M-H]- 375.13032 193.9
[M+Na-2H]- 397.11227 196.4
[M]+ 376.13705 192.8
[M]- 376.13815 192.8
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.