CID 116999

1h-purine-2,6,8(3h)-trione, 7,9-dihydrobis(hydroxymethyl)-

Structural Information

Molecular Formula
C7H8N4O5
SMILES
C(N1C2=C(NC1=O)N(C(=O)NC2=O)CO)O
InChI
InChI=1S/C7H8N4O5/c12-1-10-3-4(8-6(10)15)11(2-13)7(16)9-5(3)14/h12-13H,1-2H2,(H,8,15)(H,9,14,16)
InChIKey
OPMOYNKJXUFMPB-UHFFFAOYSA-N
Compound name
3,7-bis(hydroxymethyl)-9H-purine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

228.04947 Da
Monoisotopic Mass

-1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.05675 144.8
[M+Na]+ 251.03869 158.3
[M-H]- 227.04219 141.0
[M+NH4]+ 246.08329 158.3
[M+K]+ 267.01263 152.9
[M+H-H2O]+ 211.04673 138.1
[M+HCOO]- 273.04767 162.0
[M+CH3COO]- 287.06332 179.1
[M+Na-2H]- 249.02414 149.7
[M]+ 228.04892 146.6
[M]- 228.05002 146.6
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.