CID 11286

8-methoxycaffeine

Structural Information

Molecular Formula
C9H12N4O3
SMILES
CN1C2=C(N=C1OC)N(C(=O)N(C2=O)C)C
InChI
InChI=1S/C9H12N4O3/c1-11-5-6(10-8(11)16-4)12(2)9(15)13(3)7(5)14/h1-4H3
InChIKey
ATPSJRIIRXKPER-UHFFFAOYSA-N
Compound name
8-methoxy-1,3,7-trimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

91
Patents

224.09094 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.098216 145.7
[M+Na]+ 247.080158 161.3
[M-H]- 223.083664 147.3
[M+NH4]+ 242.124763 162.9
[M+K]+ 263.054098 158.2
[M+H-H2O]+ 207.088200 138.4
[M+HCOO]- 269.089141 167.8
[M+CH3COO]- 283.104791 191.6
[M+Na-2H]- 245.065606 150.7
[M]+ 224.09039142 153.8
[M]- 224.09148858 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