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 142.8
[M+Na]+ 233.06451 156.2
[M-H]- 209.06801 141.2
[M+NH4]+ 228.10911 158.6
[M+K]+ 249.03845 151.6
[M+H-H2O]+ 193.07255 135.5
[M+HCOO]- 255.07349 162.3
[M+CH3COO]- 269.08914 181.2
[M+Na-2H]- 231.04996 148.9
[M]+ 210.07474 146.1
[M]- 210.07584 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.