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

230
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

literature stripe

Patent stripe

patents stripe