CID 3042446

2-pyrimidinamine, 4-chloro-6-(4-methyl-1-piperazinyl)-5-(methylthio)-n-propyl-

Structural Information

Molecular Formula
C13H22ClN5S
SMILES
CCCNC1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)C
InChI
InChI=1S/C13H22ClN5S/c1-4-5-15-13-16-11(14)10(20-3)12(17-13)19-8-6-18(2)7-9-19/h4-9H2,1-3H3,(H,15,16,17)
InChIKey
VRTLVQBYJDHJLS-UHFFFAOYSA-N
Compound name
4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanyl-N-propylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

315.12845 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.13573 172.7
[M+Na]+ 338.11767 180.5
[M-H]- 314.12117 173.4
[M+NH4]+ 333.16227 183.5
[M+K]+ 354.09161 174.0
[M+H-H2O]+ 298.12571 163.4
[M+HCOO]- 360.12665 179.0
[M+CH3COO]- 374.14230 207.8
[M+Na-2H]- 336.10312 172.3
[M]+ 315.12790 173.8
[M]- 315.12900 173.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.