CID 53630515

Caffeinol

Structural Information

Molecular Formula
C8H10N4O3
SMILES
CN1C=NC2=C1C(=O)N(C(=O)N2C)CO
InChI
InChI=1S/C8H10N4O3/c1-10-3-9-6-5(10)7(14)12(4-13)8(15)11(6)2/h3,13H,4H2,1-2H3
InChIKey
NXGJWKRNZOULRN-UHFFFAOYSA-N
Compound name
1-(hydroxymethyl)-3,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

102
Patents

210.07529 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.08257 143.6
[M+Na]+ 233.06451 157.6
[M+NH4]+ 228.10911 149.0
[M+K]+ 249.03845 155.0
[M-H]- 209.06801 141.8
[M+Na-2H]- 231.04996 147.6
[M]+ 210.07474 144.8
[M]- 210.07584 144.8
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