CID 91939

55921-66-9

Structural Information

Molecular Formula

C₁₀H₁₆ClN₅S

SMILES

CN1CCN(CC1)C2=C(C(=NC(=N2)N)Cl)SC

InChI

InChI=1S/C10H16ClN5S/c1-15-3-5-16(6-4-15)9-7(17-2)8(11)13-10(12)14-9/h3-6H2,1-2H3,(H2,12,13,14)

InChIKey

BQETUQVXROQUPT-UHFFFAOYSA-N

Compound name

4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 273.08148 Da
Monoisotopic Mass: 1.6
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]+	274.08876	160.6
[M+Na]+	296.07070	169.8
[M-H]-	272.07420	161.4
[M+NH4]+	291.11530	172.9
[M+K]+	312.04464	163.7
[M+H-H2O]+	256.07874	152.0
[M+HCOO]-	318.07968	167.3
[M+CH3COO]-	332.09533	170.4
[M+Na-2H]-	294.05615	160.7
[M]+	273.08093	159.8
[M]-	273.08203	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe