CID 3050252

Piperazine, 1-(2-(2-((4-chlorophenyl)thio)phenyl)ethyl)-4-methyl-, (z)-2-butenedioate (1:2)

Structural Information

Molecular Formula

C₁₉H₂₃ClN₂S

SMILES

CN1CCN(CC1)CCC2=CC=CC=C2SC3=CC=C(C=C3)Cl

InChI

InChI=1S/C19H23ClN2S/c1-21-12-14-22(15-13-21)11-10-16-4-2-3-5-19(16)23-18-8-6-17(20)7-9-18/h2-9H,10-15H2,1H3

InChIKey

IOELZZXKDKBAEK-UHFFFAOYSA-N

Compound name

1-[2-[2-(4-chlorophenyl)sulfanylphenyl]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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	347.134316	180.1
[M+Na]+	369.116258	186.7
[M-H]-	345.119764	185.9
[M+NH4]+	364.160863	191.9
[M+K]+	385.090198	178.9
[M+H-H2O]+	329.124300	170.4
[M+HCOO]-	391.125241	187.6
[M+CH3COO]-	405.140891	189.0
[M+Na-2H]-	367.101706	179.5
[M]+	346.12649142	180.3
[M]-	346.12758858	180.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.