CID 208042

Xanthine, 3-(2-hydroxyethyl)-

Structural Information

Molecular Formula
C7H8N4O3
SMILES
C1=NC2=C(N1)C(=O)NC(=O)N2CCO
InChI
InChI=1S/C7H8N4O3/c12-2-1-11-5-4(8-3-9-5)6(13)10-7(11)14/h3,12H,1-2H2,(H,8,9)(H,10,13,14)
InChIKey
KSBIHRUISZUCSJ-UHFFFAOYSA-N
Compound name
3-(2-hydroxyethyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

196.05965 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.066926 138.7
[M+Na]+ 219.048868 151.1
[M-H]- 195.052374 135.4
[M+NH4]+ 214.093473 154.0
[M+K]+ 235.022808 146.0
[M+H-H2O]+ 179.056910 131.5
[M+HCOO]- 241.057851 157.0
[M+CH3COO]- 255.073501 174.7
[M+Na-2H]- 217.034316 145.5
[M]+ 196.05910142 139.4
[M]- 196.06019858 139.4
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

patents stripe