CID 3070025

1h-imidazo(2,1-f)purine-2,4(3h,8h)-dione, 8-(2-hydroxyethyl)-1-methyl-7-phenyl-

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]+ 326.12478 175.5
[M+Na]+ 348.10672 190.1
[M-H]- 324.11022 178.1
[M+NH4]+ 343.15132 187.9
[M+K]+ 364.08066 182.6
[M+H-H2O]+ 308.11476 166.7
[M+HCOO]- 370.11570 194.0
[M+CH3COO]- 384.13135 186.9
[M+Na-2H]- 346.09217 178.6
[M]+ 325.11695 181.4
[M]- 325.11805 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.