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]+ 299.150246 170.7
[M+Na]+ 321.132188 183.3
[M-H]- 297.135694 173.2
[M+NH4]+ 316.176793 183.3
[M+K]+ 337.106128 176.2
[M+H-H2O]+ 281.140230 161.1
[M+HCOO]- 343.141171 190.0
[M+CH3COO]- 357.156821 182.1
[M+Na-2H]- 319.117636 174.4
[M]+ 298.14242142 174.9
[M]- 298.14351858 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.