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]+ 285.134596 166.2
[M+Na]+ 307.116538 179.3
[M-H]- 283.120044 168.9
[M+NH4]+ 302.161143 179.4
[M+K]+ 323.090478 172.4
[M+H-H2O]+ 267.124580 156.8
[M+HCOO]- 329.125521 185.9
[M+CH3COO]- 343.141171 178.1
[M+Na-2H]- 305.101986 170.4
[M]+ 284.12677142 170.1
[M]- 284.12786858 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.