CID 108721

55477-20-8

Structural Information

Molecular Formula
C14H24ClN5S
SMILES
CC(C)(C)NC1=NC(=C(C(=N1)Cl)SC)N2CCN(CC2)C
InChI
InChI=1S/C14H24ClN5S/c1-14(2,3)18-13-16-11(15)10(21-5)12(17-13)20-8-6-19(4)7-9-20/h6-9H2,1-5H3,(H,16,17,18)
InChIKey
JXKQVGCVDCOCJA-UHFFFAOYSA-N
Compound name
N-tert-butyl-4-chloro-6-(4-methylpiperazin-1-yl)-5-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

329.1441 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.15138 179.6
[M+Na]+ 352.13332 187.3
[M-H]- 328.13682 180.6
[M+NH4]+ 347.17792 190.0
[M+K]+ 368.10726 181.1
[M+H-H2O]+ 312.14136 170.6
[M+HCOO]- 374.14230 183.9
[M+CH3COO]- 388.15795 210.5
[M+Na-2H]- 350.11877 179.4
[M]+ 329.14355 180.5
[M]- 329.14465 180.5
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

patents stripe