CID 926149

Piperazine, 1-methyl-4-(3,4,5-trimethoxythiobenzoyl)-, hydrochloride

Structural Information

Molecular Formula

C₁₅H₂₂N₂O₃S

SMILES

CN1CCN(CC1)C(=S)C2=CC(=C(C(=C2)OC)OC)OC

InChI

InChI=1S/C15H22N2O3S/c1-16-5-7-17(8-6-16)15(21)11-9-12(18-2)14(20-4)13(10-11)19-3/h9-10H,5-8H2,1-4H3

InChIKey

VOQJIRJRSSDKOF-UHFFFAOYSA-N

Compound name

(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methanethione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 310.1351 Da
Monoisotopic Mass: 1.7
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]+	311.142376	171.6
[M+Na]+	333.124318	178.3
[M-H]-	309.127824	175.3
[M+NH4]+	328.168923	184.5
[M+K]+	349.098258	175.1
[M+H-H2O]+	293.132360	163.1
[M+HCOO]-	355.133301	183.4
[M+CH3COO]-	369.148951	205.2
[M+Na-2H]-	331.109766	169.7
[M]+	310.13455142	174.5
[M]-	310.13564858	174.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.