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]+ 211.082566 142.8
[M+Na]+ 233.064508 156.2
[M-H]- 209.068014 141.2
[M+NH4]+ 228.109113 158.6
[M+K]+ 249.038448 151.6
[M+H-H2O]+ 193.072550 135.5
[M+HCOO]- 255.073491 162.3
[M+CH3COO]- 269.089141 181.2
[M+Na-2H]- 231.049956 148.9
[M]+ 210.07474142 146.1
[M]- 210.07583858 146.1
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.