CID 3043673

Pyrimidine, 4-chloro-2,6-bis(4-methyl-1-piperazinyl)-5-(methylthio)-, monohydrochloride

Structural Information

Molecular Formula
C15H25ClN6S
SMILES
CN1CCN(CC1)C2=C(C(=NC(=N2)N3CCN(CC3)C)Cl)SC
InChI
InChI=1S/C15H25ClN6S/c1-19-4-8-21(9-5-19)14-12(23-3)13(16)17-15(18-14)22-10-6-20(2)7-11-22/h4-11H2,1-3H3
InChIKey
PCLNHSMFODOBQF-UHFFFAOYSA-N
Compound name
4-chloro-2,6-bis(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.155 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.16228 186.5
[M+Na]+ 379.14422 193.5
[M-H]- 355.14772 186.8
[M+NH4]+ 374.18882 192.6
[M+K]+ 395.11816 186.3
[M+H-H2O]+ 339.15226 174.7
[M+HCOO]- 401.15320 185.5
[M+CH3COO]- 415.16885 192.8
[M+Na-2H]- 377.12967 182.8
[M]+ 356.15445 183.5
[M]- 356.15555 183.5
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

patents stripe