CID 936440

108871-83-6

Structural Information

Molecular Formula
C12H17N5O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CN3CCOCC3
InChI
InChI=1S/C12H17N5O3/c1-15-10-9(11(18)16(2)12(15)19)13-8(14-10)7-17-3-5-20-6-4-17/h3-7H2,1-2H3,(H,13,14)
InChIKey
LCERBYPUIJYGQA-UHFFFAOYSA-N
Compound name
1,3-dimethyl-8-(morpholin-4-ylmethyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

279.13315 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.14043 165.9
[M+Na]+ 302.12237 177.2
[M-H]- 278.12587 167.1
[M+NH4]+ 297.16697 176.3
[M+K]+ 318.09631 172.9
[M+H-H2O]+ 262.13041 156.1
[M+HCOO]- 324.13135 180.1
[M+CH3COO]- 338.14700 176.4
[M+Na-2H]- 300.10782 168.6
[M]+ 279.13260 167.0
[M]- 279.13370 167.0
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

patents stripe