CID 3078193

120267-26-7

Structural Information

Molecular Formula
C9H12N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)CC(CO)O)NC=N2
InChI
InChI=1S/C9H12N4O4/c1-12-7-6(10-4-11-7)8(16)13(9(12)17)2-5(15)3-14/h4-5,14-15H,2-3H2,1H3,(H,10,11)
InChIKey
APZOIEVJVCXMNS-UHFFFAOYSA-N
Compound name
1-(2,3-dihydroxypropyl)-3-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.08586 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.09314 150.5
[M+Na]+ 263.07508 162.4
[M-H]- 239.07858 147.5
[M+NH4]+ 258.11968 164.1
[M+K]+ 279.04902 158.0
[M+H-H2O]+ 223.08312 143.3
[M+HCOO]- 285.08406 167.3
[M+CH3COO]- 299.09971 185.1
[M+Na-2H]- 261.06053 154.6
[M]+ 240.08531 153.1
[M]- 240.08641 153.1
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.