CID 208041

Xanthine, 3-(2-hydroxyethyl)-1-methyl-

Structural Information

Molecular Formula
C8H10N4O3
SMILES
CN1C(=O)C2=C(N=CN2)N(C1=O)CCO
InChI
InChI=1S/C8H10N4O3/c1-11-7(14)5-6(10-4-9-5)12(2-3-13)8(11)15/h4,13H,2-3H2,1H3,(H,9,10)
InChIKey
XXSKBKUNDLWMML-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethyl)-1-methyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

210.07529 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08257 143.7
[M+Na]+ 233.06451 156.7
[M+NH4]+ 228.10911 148.7
[M+K]+ 249.03845 154.3
[M-H]- 209.06801 141.3
[M+Na-2H]- 231.04996 147.3
[M]+ 210.07474 144.5
[M]- 210.07584 144.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.