CID 3076829

Brn 4202271

Structural Information

Molecular Formula
C15H16N4O2
SMILES
CC1=NC2=C(N1)C(=O)N(C(=O)N2CCC3=CC=CC=C3)C
InChI
InChI=1S/C15H16N4O2/c1-10-16-12-13(17-10)19(15(21)18(2)14(12)20)9-8-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,17)
InChIKey
ZGSALMCPKUIHQN-UHFFFAOYSA-N
Compound name
1,8-dimethyl-3-(2-phenylethyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

284.12732 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.13460 166.2
[M+Na]+ 307.11654 179.3
[M-H]- 283.12004 168.9
[M+NH4]+ 302.16114 179.4
[M+K]+ 323.09048 172.4
[M+H-H2O]+ 267.12458 156.8
[M+HCOO]- 329.12552 185.9
[M+CH3COO]- 343.14117 178.1
[M+Na-2H]- 305.10199 170.4
[M]+ 284.12677 170.1
[M]- 284.12787 170.1
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.