CID 343616

1,3-dimethylpteridine-2,4-dione

Structural Information

Molecular Formula
C8H8N4O2
SMILES
CN1C2=NC=CN=C2C(=O)N(C1=O)C
InChI
InChI=1S/C8H8N4O2/c1-11-6-5(9-3-4-10-6)7(13)12(2)8(11)14/h3-4H,1-2H3
InChIKey
LMXZVISHHDYBFW-UHFFFAOYSA-N
Compound name
1,3-dimethylpteridine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

192.06473 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 193.072006 139.2
[M+Na]+ 215.053948 152.9
[M-H]- 191.057454 139.7
[M+NH4]+ 210.098553 155.2
[M+K]+ 231.027888 149.2
[M+H-H2O]+ 175.061990 130.9
[M+HCOO]- 237.062931 159.2
[M+CH3COO]- 251.078581 184.3
[M+Na-2H]- 213.039396 148.1
[M]+ 192.06418142 142.6
[M]- 192.06527858 142.6
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