CID 3076830

Brn 4204882

Structural Information

Molecular Formula
C16H18N4O2
SMILES
CCC1=NC2=C(N1)C(=O)N(C(=O)N2CCC3=CC=CC=C3)C
InChI
InChI=1S/C16H18N4O2/c1-3-12-17-13-14(18-12)20(16(22)19(2)15(13)21)10-9-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,17,18)
InChIKey
QNDFBMJUQHTNQG-UHFFFAOYSA-N
Compound name
8-ethyl-1-methyl-3-(2-phenylethyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

298.14297 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.15025 170.7
[M+Na]+ 321.13219 183.3
[M-H]- 297.13569 173.2
[M+NH4]+ 316.17679 183.3
[M+K]+ 337.10613 176.2
[M+H-H2O]+ 281.14023 161.1
[M+HCOO]- 343.14117 190.0
[M+CH3COO]- 357.15682 182.1
[M+Na-2H]- 319.11764 174.4
[M]+ 298.14242 174.9
[M]- 298.14352 174.9
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.