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

3
Patents

196.05965 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.06693 138.7
[M+Na]+ 219.04887 151.1
[M-H]- 195.05237 135.4
[M+NH4]+ 214.09347 154.0
[M+K]+ 235.02281 146.0
[M+H-H2O]+ 179.05691 131.5
[M+HCOO]- 241.05785 157.0
[M+CH3COO]- 255.07350 174.7
[M+Na-2H]- 217.03432 145.5
[M]+ 196.05910 139.4
[M]- 196.06020 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