CID 3044410

2-pyrimidinamine, 4,6-bis((1-methyl-4-piperidinyl)oxy)-5-(methylthio)-n,n-diethyl-, hydrobromide, hydrate (1:2:1)

Structural Information

Molecular Formula
C21H37N5O2S
SMILES
CCN(CC)C1=NC(=C(C(=N1)OC2CCN(CC2)C)SC)OC3CCN(CC3)C
InChI
InChI=1S/C21H37N5O2S/c1-6-26(7-2)21-22-19(27-16-8-12-24(3)13-9-16)18(29-5)20(23-21)28-17-10-14-25(4)15-11-17/h16-17H,6-15H2,1-5H3
InChIKey
CVZSFBNFMDZVNY-UHFFFAOYSA-N
Compound name
N,N-diethyl-4,6-bis[(1-methylpiperidin-4-yl)oxy]-5-methylsulfanylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

423.26678 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.27406 205.2
[M+Na]+ 446.25600 207.7
[M-H]- 422.25950 208.8
[M+NH4]+ 441.30060 210.5
[M+K]+ 462.22994 203.4
[M+H-H2O]+ 406.26404 193.0
[M+HCOO]- 468.26498 211.5
[M+CH3COO]- 482.28063 233.2
[M+Na-2H]- 444.24145 200.4
[M]+ 423.26623 205.1
[M]- 423.26733 205.1
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.