CID 118395

1,9-dimethylxanthine

Structural Information

Molecular Formula
C7H8N4O2
SMILES
CN1C=NC2=C1NC(=O)N(C2=O)C
InChI
InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3H,1-2H3,(H,9,13)
InChIKey
XKZALMBJTMJPFU-UHFFFAOYSA-N
Compound name
1,9-dimethyl-3H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

73
Patents

180.06473 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.072006 134.7
[M+Na]+ 203.053948 149.2
[M-H]- 179.057454 134.6
[M+NH4]+ 198.098553 152.5
[M+K]+ 219.027888 145.1
[M+H-H2O]+ 163.061990 127.5
[M+HCOO]- 225.062931 155.9
[M+CH3COO]- 239.078581 178.4
[M+Na-2H]- 201.039396 141.7
[M]+ 180.06418142 138.1
[M]- 180.06527858 138.1
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