CID 452522

Chembl43163

Structural Information

Molecular Formula

C₁₇H₁₈N₄S₂

SMILES

CN1CCN(CC1)C2=NC(=CC(=N2)C3=CC=CS3)C4=CC=CS4

InChI

InChI=1S/C17H18N4S2/c1-20-6-8-21(9-7-20)17-18-13(15-4-2-10-22-15)12-14(19-17)16-5-3-11-23-16/h2-5,10-12H,6-9H2,1H3

InChIKey

SMHGSXDLJAVPBU-UHFFFAOYSA-N

Compound name

2-(4-methylpiperazin-1-yl)-4,6-dithiophen-2-ylpyrimidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 342.0973 Da
Monoisotopic Mass: 3.2
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]+	343.10458	174.9
[M+Na]+	365.08652	186.2
[M-H]-	341.09002	183.8
[M+NH4]+	360.13112	188.1
[M+K]+	381.06046	179.3
[M+H-H2O]+	325.09456	166.9
[M+HCOO]-	387.09550	185.6
[M+CH3COO]-	401.11115	185.8
[M+Na-2H]-	363.07197	171.1
[M]+	342.09675	176.2
[M]-	342.09785	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe