CID 13167997

93289-02-2

Structural Information

Molecular Formula
C19H23ClN2S
SMILES
CC1=CC=CC=C1SC2=C(C=C(C=C2)Cl)CN3CCN(CC3)C
InChI
InChI=1S/C19H23ClN2S/c1-15-5-3-4-6-18(15)23-19-8-7-17(20)13-16(19)14-22-11-9-21(2)10-12-22/h3-8,13H,9-12,14H2,1-2H3
InChIKey
XFZZNLWHTZDKEL-UHFFFAOYSA-N
Compound name
1-[[5-chloro-2-(2-methylphenyl)sulfanylphenyl]methyl]-4-methylpiperazine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

346.12704 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.134316 180.4
[M+Na]+ 369.116258 187.9
[M-H]- 345.119764 186.6
[M+NH4]+ 364.160863 192.5
[M+K]+ 385.090198 180.1
[M+H-H2O]+ 329.124300 170.9
[M+HCOO]- 391.125241 187.9
[M+CH3COO]- 405.140891 189.7
[M+Na-2H]- 367.101706 179.1
[M]+ 346.12649142 181.1
[M]- 346.12758858 181.1
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.