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 178.5
[M+Na]+ 351.15398 190.6
[M-H]- 327.15748 182.5
[M+NH4]+ 346.19858 189.4
[M+K]+ 367.12792 185.3
[M+H-H2O]+ 311.16202 167.4
[M+HCOO]- 373.16296 199.4
[M+CH3COO]- 387.17861 215.9
[M+Na-2H]- 349.13943 182.7
[M]+ 328.16421 185.5
[M]- 328.16531 185.5
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.