CID 3039350

Es 772

Structural Information

Molecular Formula
C16H20N6O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCN(C)CC3=CN=CC=C3
InChI
InChI=1S/C16H20N6O2/c1-19(10-12-5-4-6-17-9-12)7-8-22-11-18-14-13(22)15(23)21(3)16(24)20(14)2/h4-6,9,11H,7-8,10H2,1-3H3
InChIKey
LSUYVOKTFUBKEN-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-[2-[methyl(pyridin-3-ylmethyl)amino]ethyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.16476 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17204 176.1
[M+Na]+ 351.15398 191.1
[M+NH4]+ 346.19858 181.1
[M+K]+ 367.12792 186.7
[M-H]- 327.15748 177.7
[M+Na-2H]- 349.13943 182.9
[M]+ 328.16421 178.5
[M]- 328.16531 178.5
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

No patent data available for this compound.