CID 91940

55921-67-0

Structural Information

Molecular Formula

C₁₆H₂₀ClN₅S

SMILES

CN1CCN(CC1)C2=C(C(=NC(=N2)NC3=CC=CC=C3)Cl)SC

InChI

InChI=1S/C16H20ClN5S/c1-21-8-10-22(11-9-21)15-13(23-2)14(17)19-16(20-15)18-12-6-4-3-5-7-12/h3-7H,8-11H2,1-2H3,(H,18,19,20)

InChIKey

WTYDEBIGLNBNNF-UHFFFAOYSA-N

Compound name

4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-phenylpyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 349.1128 Da
Monoisotopic Mass: 3.8
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]+	350.120076	179.9
[M+Na]+	372.102018	187.8
[M-H]-	348.105524	183.6
[M+NH4]+	367.146623	188.7
[M+K]+	388.075958	179.9
[M+H-H2O]+	332.110060	169.1
[M+HCOO]-	394.111001	186.6
[M+CH3COO]-	408.126651	188.3
[M+Na-2H]-	370.087466	180.8
[M]+	349.11225142	179.7
[M]-	349.11334858	179.7

Literature stripe

literature stripe

Patent stripe

patents stripe