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]+ 329.172036 178.5
[M+Na]+ 351.153978 190.6
[M-H]- 327.157484 182.5
[M+NH4]+ 346.198583 189.4
[M+K]+ 367.127918 185.3
[M+H-H2O]+ 311.162020 167.4
[M+HCOO]- 373.162961 199.4
[M+CH3COO]- 387.178611 215.9
[M+Na-2H]- 349.139426 182.7
[M]+ 328.16421142 185.5
[M]- 328.16530858 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.