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

90
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 142.2
[M+Na]+ 233.06451 156.9
[M-H]- 209.06801 142.3
[M+NH4]+ 228.10911 158.9
[M+K]+ 249.03845 153.1
[M+H-H2O]+ 193.07255 134.9
[M+HCOO]- 255.07349 163.1
[M+CH3COO]- 269.08914 184.9
[M+Na-2H]- 231.04996 147.9
[M]+ 210.07474 147.7
[M]- 210.07584 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.