CID 3086873

4-(1-(5-chloro-2-((2,5-dichlorophenyl)thio)phenyl)ethyl)-1-piperazineethanol bismaleate

Structural Information

Molecular Formula
C20H23Cl3N2OS
SMILES
CC(C1=C(C=CC(=C1)Cl)SC2=C(C=CC(=C2)Cl)Cl)N3CCN(CC3)CCO
InChI
InChI=1S/C20H23Cl3N2OS/c1-14(25-8-6-24(7-9-25)10-11-26)17-12-15(21)3-5-19(17)27-20-13-16(22)2-4-18(20)23/h2-5,12-14,26H,6-11H2,1H3
InChIKey
WXKNMRNKUMHLHP-UHFFFAOYSA-N
Compound name
2-[4-[1-[5-chloro-2-(2,5-dichlorophenyl)sulfanylphenyl]ethyl]piperazin-1-yl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.05966 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.06694 193.9
[M+Na]+ 467.04888 200.6
[M-H]- 443.05238 197.2
[M+NH4]+ 462.09348 202.2
[M+K]+ 483.02282 192.4
[M+H-H2O]+ 427.05692 186.1
[M+HCOO]- 489.05786 188.8
[M+CH3COO]- 503.07351 200.5
[M+Na-2H]- 465.03433 189.3
[M]+ 444.05911 196.0
[M]- 444.06021 196.0
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