CID 3044431

1-propanamine, 3,3'-((5-(methylthio)-2-(4-morpholinyl)-4,6-pyrimidinediyl)bis(oxy))bis(n,n-dimethyl-, dihydrobromide

Structural Information

Molecular Formula
C19H35N5O3S
SMILES
CN(C)CCCOC1=C(C(=NC(=N1)N2CCOCC2)OCCCN(C)C)SC
InChI
InChI=1S/C19H35N5O3S/c1-22(2)8-6-12-26-17-16(28-5)18(27-13-7-9-23(3)4)21-19(20-17)24-10-14-25-15-11-24/h6-15H2,1-5H3
InChIKey
BAGPPVDDKHULNE-UHFFFAOYSA-N
Compound name
3-[6-[3-(dimethylamino)propoxy]-5-methylsulfanyl-2-morpholin-4-ylpyrimidin-4-yl]oxy-N,N-dimethylpropan-1-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

413.24606 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.25334 201.9
[M+Na]+ 436.23528 204.5
[M-H]- 412.23878 206.3
[M+NH4]+ 431.27988 208.2
[M+K]+ 452.20922 203.5
[M+H-H2O]+ 396.24332 190.3
[M+HCOO]- 458.24426 214.0
[M+CH3COO]- 472.25991 235.7
[M+Na-2H]- 434.22073 200.5
[M]+ 413.24551 209.0
[M]- 413.24661 209.0
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.