CID 225221

5438-73-3

Structural Information

Molecular Formula
C11H16N4O3
SMILES
CC(C)OC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C11H16N4O3/c1-6(2)18-10-12-8-7(13(10)3)9(16)15(5)11(17)14(8)4/h6H,1-5H3
InChIKey
LJYOCZJIXAJSQP-UHFFFAOYSA-N
Compound name
1,3,7-trimethyl-8-propan-2-yloxypurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.12224 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12952 154.4
[M+Na]+ 275.11146 168.9
[M-H]- 251.11496 155.9
[M+NH4]+ 270.15606 170.5
[M+K]+ 291.08540 165.8
[M+H-H2O]+ 235.11950 146.9
[M+HCOO]- 297.12044 174.9
[M+CH3COO]- 311.13609 198.4
[M+Na-2H]- 273.09691 157.4
[M]+ 252.12169 162.7
[M]- 252.12279 162.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.