CID 108721

55477-20-8

Structural Information

Molecular Formula

C₁₄H₂₄ClN₅S

SMILES

CC(C)(C)NC1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)C

InChI

InChI=1S/C14H24ClN5S/c1-14(2,3)18-13-16-11(15)10(21-5)12(17-13)20-8-6-19(4)7-9-20/h6-9H2,1-5H3,(H,16,17,18)

InChIKey

JXKQVGCVDCOCJA-UHFFFAOYSA-N

Compound name

N-tert-butyl-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: 329.1441 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]+	330.151376	179.6
[M+Na]+	352.133318	187.3
[M-H]-	328.136824	180.6
[M+NH4]+	347.177923	190.0
[M+K]+	368.107258	181.1
[M+H-H2O]+	312.141360	170.6
[M+HCOO]-	374.142301	183.9
[M+CH3COO]-	388.157951	210.5
[M+Na-2H]-	350.118766	179.4
[M]+	329.14355142	180.5
[M]-	329.14464858	180.5

Literature stripe

literature stripe

Patent stripe

patents stripe