CID 3022124

1-(2-(4-chloro-2-(1-hydroxyethyl)phenylthio)benzyl)-4-methylpiperazine dihydrochloride

Structural Information

Molecular Formula
C20H25ClN2OS
SMILES
CC(C1=C(C=CC(=C1)Cl)SC2=CC=CC=C2CN3CCN(CC3)C)O
InChI
InChI=1S/C20H25ClN2OS/c1-15(24)18-13-17(21)7-8-20(18)25-19-6-4-3-5-16(19)14-23-11-9-22(2)10-12-23/h3-8,13,15,24H,9-12,14H2,1-2H3
InChIKey
HLFMMWPCGGOWJR-UHFFFAOYSA-N
Compound name
1-[5-chloro-2-[2-[(4-methylpiperazin-1-yl)methyl]phenyl]sulfanylphenyl]ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.1376 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.14488 186.9
[M+Na]+ 399.12682 192.9
[M-H]- 375.13032 191.7
[M+NH4]+ 394.17142 196.9
[M+K]+ 415.10076 185.3
[M+H-H2O]+ 359.13486 177.8
[M+HCOO]- 421.13580 191.8
[M+CH3COO]- 435.15145 194.9
[M+Na-2H]- 397.11227 184.1
[M]+ 376.13705 187.1
[M]- 376.13815 187.1
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.