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

91
Patents

210.07529 Da
Monoisotopic Mass

-0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.082566 142.2
[M+Na]+ 233.064508 156.9
[M-H]- 209.068014 142.3
[M+NH4]+ 228.109113 158.9
[M+K]+ 249.038448 153.1
[M+H-H2O]+ 193.072550 134.9
[M+HCOO]- 255.073491 163.1
[M+CH3COO]- 269.089141 184.9
[M+Na-2H]- 231.049956 147.9
[M]+ 210.07474142 147.7
[M]- 210.07583858 147.7
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