CID 590555

7,8-dihydro-2,4(1h,3h)-pteridinedione

Structural Information

Molecular Formula
C6H6N4O2
SMILES
C1C=NC2=C(N1)NC(=O)NC2=O
InChI
InChI=1S/C6H6N4O2/c11-5-3-4(8-2-1-7-3)9-6(12)10-5/h1H,2H2,(H3,8,9,10,11,12)
InChIKey
MYJNEEHZESREMO-UHFFFAOYSA-N
Compound name
7,8-dihydro-1H-pteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

3
Patents

166.04907 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.056346 133.5
[M+Na]+ 189.038288 143.9
[M-H]- 165.041794 129.2
[M+NH4]+ 184.082893 147.7
[M+K]+ 205.012228 138.3
[M+H-H2O]+ 149.046330 126.0
[M+HCOO]- 211.047271 148.4
[M+CH3COO]- 225.062921 144.6
[M+Na-2H]- 187.023736 142.5
[M]+ 166.04852142 128.5
[M]- 166.04961858 128.5
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