CID 3039608

La 1345

Structural Information

Molecular Formula

C₁₆H₁₉N₃OS

SMILES

C=CCN1CCN(CC1)C2=NC(=O)C(S2)C3=CC=CC=C3

InChI

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

InChIKey

OOISLQIZJHXGNQ-UHFFFAOYSA-N

Compound name

5-phenyl-2-(4-prop-2-enylpiperazin-1-yl)-1,3-thiazol-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.12488 Da
Monoisotopic Mass: 2.5
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	171.6
[M+Na]+	324.114098	178.7
[M-H]-	300.117604	176.9
[M+NH4]+	319.158703	184.9
[M+K]+	340.088038	172.9
[M+H-H2O]+	284.122140	162.2
[M+HCOO]-	346.123081	183.7
[M+CH3COO]-	360.138731	181.4
[M+Na-2H]-	322.099546	168.9
[M]+	301.12433142	169.0
[M]-	301.12542858	169.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.