CID 3043450

Pyrimidine, 6-(allyloxy)-2-(methylamino)-4-(4-methyl-1-piperazinyl)-5-(methylthio)-, monohydrochloride

Structural Information

Molecular Formula
C14H23N5OS
SMILES
CNC1=NC(=C(C(=N1)OCC=C)SC)N2CCN(CC2)C
InChI
InChI=1S/C14H23N5OS/c1-5-10-20-13-11(21-4)12(16-14(15-2)17-13)19-8-6-18(3)7-9-19/h5H,1,6-10H2,2-4H3,(H,15,16,17)
InChIKey
NXCNRRKKNOMWKO-UHFFFAOYSA-N
Compound name
N-methyl-4-(4-methylpiperazin-1-yl)-5-methylsulfanyl-6-prop-2-enoxypyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

309.16232 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.16960 174.4
[M+Na]+ 332.15154 181.4
[M-H]- 308.15504 175.2
[M+NH4]+ 327.19614 184.4
[M+K]+ 348.12548 175.9
[M+H-H2O]+ 292.15958 164.5
[M+HCOO]- 354.16052 185.5
[M+CH3COO]- 368.17617 208.5
[M+Na-2H]- 330.13699 174.2
[M]+ 309.16177 174.9
[M]- 309.16287 174.9
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.