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]+ 253.129516 154.4
[M+Na]+ 275.111458 168.9
[M-H]- 251.114964 155.9
[M+NH4]+ 270.156063 170.5
[M+K]+ 291.085398 165.8
[M+H-H2O]+ 235.119500 146.9
[M+HCOO]- 297.120441 174.9
[M+CH3COO]- 311.136091 198.4
[M+Na-2H]- 273.096906 157.4
[M]+ 252.12169142 162.7
[M]- 252.12278858 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.