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]+ 316.135726 172.7
[M+Na]+ 338.117668 180.5
[M-H]- 314.121174 173.4
[M+NH4]+ 333.162273 183.5
[M+K]+ 354.091608 174.0
[M+H-H2O]+ 298.125710 163.4
[M+HCOO]- 360.126651 179.0
[M+CH3COO]- 374.142301 207.8
[M+Na-2H]- 336.103116 172.3
[M]+ 315.12790142 173.8
[M]- 315.12899858 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.