CID 15872156

Methylliberine

Structural Information

Molecular Formula
C9H12N4O3
SMILES
CN1C2=C(N=C(N(C2=O)C)OC)N(C1=O)C
InChI
InChI=1S/C9H12N4O3/c1-11-5-6(12(2)9(11)15)10-8(16-4)13(3)7(5)14/h1-4H3
InChIKey
ZVQXCXPGLSBNCX-UHFFFAOYSA-N
Compound name
2-methoxy-1,7,9-trimethylpurine-6,8-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

193
Patents

224.09094 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.09822 145.7
[M+Na]+ 247.08016 161.3
[M-H]- 223.08366 147.3
[M+NH4]+ 242.12476 162.9
[M+K]+ 263.05410 158.2
[M+H-H2O]+ 207.08820 138.4
[M+HCOO]- 269.08914 167.8
[M+CH3COO]- 283.10479 191.6
[M+Na-2H]- 245.06561 150.7
[M]+ 224.09039 153.8
[M]- 224.09149 153.8
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.