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 186.5
[M+Na]+ 399.12682 191.7
[M-H]- 375.13032 190.9
[M+NH4]+ 394.17142 196.2
[M+K]+ 415.10076 184.0
[M+H-H2O]+ 359.13486 177.2
[M+HCOO]- 421.13580 191.5
[M+CH3COO]- 435.15145 194.2
[M+Na-2H]- 397.11227 184.4
[M]+ 376.13705 186.3
[M]- 376.13815 186.3
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