CID 6435

Alloxantin

Structural Information

Molecular Formula
C8H6N4O8
SMILES
C1(=O)C(C(=O)NC(=O)N1)(C2(C(=O)NC(=O)NC2=O)O)O
InChI
InChI=1S/C8H6N4O8/c13-1-7(19,2(14)10-5(17)9-1)8(20)3(15)11-6(18)12-4(8)16/h19-20H,(H2,9,10,13,14,17)(H2,11,12,15,16,18)
InChIKey
IWDDXZKCDHOOSF-UHFFFAOYSA-N
Compound name
5-hydroxy-5-(5-hydroxy-2,4,6-trioxo-1,3-diazinan-5-yl)-1,3-diazinane-2,4,6-trione
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

3
References

144
Patents

286.01855 Da
Monoisotopic Mass

-4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.02583 159.9
[M+Na]+ 309.00777 165.9
[M+NH4]+ 304.05237 162.0
[M+K]+ 324.98171 163.6
[M-H]- 285.01127 153.4
[M+Na-2H]- 306.99322 160.0
[M]+ 286.01800 158.0
[M]- 286.01910 158.0
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

patents stripe