CID 108720

55477-17-3

Structural Information

Molecular Formula

C₁₂H₂₀ClN₅S

SMILES

CCNC1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)C

InChI

InChI=1S/C12H20ClN5S/c1-4-14-12-15-10(13)9(19-3)11(16-12)18-7-5-17(2)6-8-18/h4-8H2,1-3H3,(H,14,15,16)

InChIKey

TUENCHQASOGYGU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 301.1128 Da
Monoisotopic Mass: 2.6
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]+	302.12008	168.6
[M+Na]+	324.10202	176.8
[M-H]-	300.10552	169.5
[M+NH4]+	319.14662	179.9
[M+K]+	340.07596	170.6
[M+H-H2O]+	284.11006	159.5
[M+HCOO]-	346.11100	175.2
[M+CH3COO]-	360.12665	204.8
[M+Na-2H]-	322.08747	168.7
[M]+	301.11225	169.4
[M]-	301.11335	169.4

Literature stripe

literature stripe

Patent stripe

patents stripe