CID 5781

Alloxan

Structural Information

Molecular Formula
C4H2N2O4
SMILES
C1(=O)C(=O)NC(=O)NC1=O
InChI
InChI=1S/C4H2N2O4/c7-1-2(8)5-4(10)6-3(1)9/h(H2,5,6,8,9,10)
InChIKey
HIMXGTXNXJYFGB-UHFFFAOYSA-N
Compound name
1,3-diazinane-2,4,5,6-tetrone
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

4216
References

13038
Patents

142.00145 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 143.008726 123.4
[M+Na]+ 164.990668 132.8
[M-H]- 140.994174 122.1
[M+NH4]+ 160.035273 140.9
[M+K]+ 180.964608 130.3
[M+H-H2O]+ 124.998710 117.7
[M+HCOO]- 186.999651 141.2
[M+CH3COO]- 201.015301 166.1
[M+Na-2H]- 162.976116 128.2
[M]+ 142.00090142 118.6
[M]- 142.00199858 118.6
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