CID 9913

Xanthinol

Structural Information

Molecular Formula
C13H21N5O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN(C)CCO)O
InChI
InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3
InChIKey
DSFGXPJYDCSWTA-UHFFFAOYSA-N
Compound name
7-[2-hydroxy-3-[2-hydroxyethyl(methyl)amino]propyl]-1,3-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

261
References

2671
Patents

311.15936 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.16664 170.9
[M+Na]+ 334.14858 181.5
[M-H]- 310.15208 170.6
[M+NH4]+ 329.19318 182.9
[M+K]+ 350.12252 178.5
[M+H-H2O]+ 294.15662 162.6
[M+HCOO]- 356.15756 189.4
[M+CH3COO]- 370.17321 208.9
[M+Na-2H]- 332.13403 172.8
[M]+ 311.15881 177.7
[M]- 311.15991 177.7
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