CID 62757600

1478125-58-4

Structural Information

Molecular Formula

C₁₆H₁₉N₃OS

SMILES

CC(=O)C1=CN=C(S1)N2CCN(CC2)CC3=CC=CC=C3

InChI

InChI=1S/C16H19N3OS/c1-13(20)15-11-17-16(21-15)19-9-7-18(8-10-19)12-14-5-3-2-4-6-14/h2-6,11H,7-10,12H2,1H3

InChIKey

QGGITSLWJYVVBM-UHFFFAOYSA-N

Compound name

1-[2-(4-benzylpiperazin-1-yl)-1,3-thiazol-5-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.12488 Da
Monoisotopic Mass: 2.7
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]+	302.132156	170.1
[M+Na]+	324.114098	176.6
[M-H]-	300.117604	175.5
[M+NH4]+	319.158703	183.1
[M+K]+	340.088038	171.6
[M+H-H2O]+	284.122140	160.5
[M+HCOO]-	346.123081	182.4
[M+CH3COO]-	360.138731	179.9
[M+Na-2H]-	322.099546	168.2
[M]+	301.12433142	168.7
[M]-	301.12542858	168.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.