CID 3051709

Piperazine, 1-(1-(5-chloro-2-(phenylthio)phenyl)ethyl)-4-methyl-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula
C19H23ClN2S
SMILES
CC(C1=C(C=CC(=C1)Cl)SC2=CC=CC=C2)N3CCN(CC3)C
InChI
InChI=1S/C19H23ClN2S/c1-15(22-12-10-21(2)11-13-22)18-14-16(20)8-9-19(18)23-17-6-4-3-5-7-17/h3-9,14-15H,10-13H2,1-2H3
InChIKey
SNLQJRLBVNLLEY-UHFFFAOYSA-N
Compound name
1-[1-(5-chloro-2-phenylsulfanylphenyl)ethyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.12704 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.134316 179.5
[M+Na]+ 369.116258 185.7
[M-H]- 345.119764 185.4
[M+NH4]+ 364.160863 191.2
[M+K]+ 385.090198 178.5
[M+H-H2O]+ 329.124300 170.0
[M+HCOO]- 391.125241 186.0
[M+CH3COO]- 405.140891 188.4
[M+Na-2H]- 367.101706 178.0
[M]+ 346.12649142 179.3
[M]- 346.12758858 179.3
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