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]+ 253.12952 155.6
[M+Na]+ 275.11146 168.7
[M-H]- 251.11496 155.3
[M+NH4]+ 270.15606 170.6
[M+K]+ 291.08540 164.8
[M+H-H2O]+ 235.11950 148.0
[M+HCOO]- 297.12044 174.6
[M+CH3COO]- 311.13609 194.7
[M+Na-2H]- 273.09691 158.7
[M]+ 252.12169 161.6
[M]- 252.12279 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