CID 3043446

Acetamide, n-(4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-2-pyrimidinyl)-n-methyl-, monohydrochloride

Structural Information

Molecular Formula
C13H20ClN5OS
SMILES
CC(=O)N(C)C1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)C
InChI
InChI=1S/C13H20ClN5OS/c1-9(20)18(3)13-15-11(14)10(21-4)12(16-13)19-7-5-17(2)6-8-19/h5-8H2,1-4H3
InChIKey
HCMGOZCHFTYARC-UHFFFAOYSA-N
Compound name
N-[4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-yl]-N-methylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

329.1077 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.11498 173.9
[M+Na]+ 352.09692 181.7
[M-H]- 328.10042 176.5
[M+NH4]+ 347.14152 184.6
[M+K]+ 368.07086 177.1
[M+H-H2O]+ 312.10496 164.7
[M+HCOO]- 374.10590 180.1
[M+CH3COO]- 388.12155 212.6
[M+Na-2H]- 350.08237 172.3
[M]+ 329.10715 176.6
[M]- 329.10825 176.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.