CID 3070025

85615-11-8

Structural Information

Molecular Formula
C16H15N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N3C=C(N(C3=N2)CCO)C4=CC=CC=C4
InChI
InChI=1S/C16H15N5O3/c1-19-13-12(14(23)18-16(19)24)21-9-11(10-5-3-2-4-6-10)20(7-8-22)15(21)17-13/h2-6,9,22H,7-8H2,1H3,(H,18,23,24)
InChIKey
XKCQSTJEMJCXLQ-UHFFFAOYSA-N
Compound name
6-(2-hydroxyethyl)-4-methyl-7-phenylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

325.1175 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.124776 175.5
[M+Na]+ 348.106718 190.1
[M-H]- 324.110224 178.1
[M+NH4]+ 343.151323 187.9
[M+K]+ 364.080658 182.6
[M+H-H2O]+ 308.114760 166.7
[M+HCOO]- 370.115701 194.0
[M+CH3COO]- 384.131351 186.9
[M+Na-2H]- 346.092166 178.6
[M]+ 325.11695142 181.4
[M]- 325.11804858 181.4
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

No patent data available for this compound.