CID 218657

41011-02-3

Structural Information

Molecular Formula
C11H16N4O3
SMILES
CCC(CN1C=NC2=C1C(=O)N(C(=O)N2C)C)O
InChI
InChI=1S/C11H16N4O3/c1-4-7(16)5-15-6-12-9-8(15)10(17)14(3)11(18)13(9)2/h6-7,16H,4-5H2,1-3H3
InChIKey
FVYWRRDRUXVGII-UHFFFAOYSA-N
Compound name
7-(2-hydroxybutyl)-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

252.12224 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.129516 155.6
[M+Na]+ 275.111458 168.7
[M-H]- 251.114964 155.3
[M+NH4]+ 270.156063 170.6
[M+K]+ 291.085398 164.8
[M+H-H2O]+ 235.119500 148.0
[M+HCOO]- 297.120441 174.6
[M+CH3COO]- 311.136091 194.7
[M+Na-2H]- 273.096906 158.7
[M]+ 252.12169142 161.6
[M]- 252.12278858 161.6
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

patents stripe