CID 120972

Piperazine, 1-(3,4-dimethoxyphenethyl)-4-(o-(methylthio)phenyl)-

Structural Information

Molecular Formula

C₂₁H₂₈N₂O₂S

SMILES

COC1=C(C=C(C=C1)CCN2CCN(CC2)C3=CC=CC=C3SC)OC

InChI

InChI=1S/C21H28N2O2S/c1-24-19-9-8-17(16-20(19)25-2)10-11-22-12-14-23(15-13-22)18-6-4-5-7-21(18)26-3/h4-9,16H,10-15H2,1-3H3

InChIKey

ZAYFNMYDNWEICN-UHFFFAOYSA-N

Compound name

1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-methylsulfanylphenyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 372.18716 Da
Monoisotopic Mass: 4.3
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]+	373.194436	190.1
[M+Na]+	395.176378	195.7
[M-H]-	371.179884	196.1
[M+NH4]+	390.220983	200.0
[M+K]+	411.150318	190.0
[M+H-H2O]+	355.184420	179.4
[M+HCOO]-	417.185361	202.0
[M+CH3COO]-	431.201011	217.2
[M+Na-2H]-	393.161826	188.6
[M]+	372.18661142	192.2
[M]-	372.18770858	192.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.