CID 120480

960-61-2

Structural Information

Molecular Formula
C13H12N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)C3=CC=CC=C3
InChI
InChI=1S/C13H12N4O2/c1-15-11-10(12(18)16(2)13(15)19)17(8-14-11)9-6-4-3-5-7-9/h3-8H,1-2H3
InChIKey
PKLJTMFBRDTQNH-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-phenylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

63
Patents

256.09604 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.103316 156.5
[M+Na]+ 279.085258 171.0
[M-H]- 255.088764 160.9
[M+NH4]+ 274.129863 171.6
[M+K]+ 295.059198 165.4
[M+H-H2O]+ 239.093300 147.2
[M+HCOO]- 301.094241 178.4
[M+CH3COO]- 315.109891 170.0
[M+Na-2H]- 277.070706 162.3
[M]+ 256.09549142 161.6
[M]- 256.09658858 161.6
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

patents stripe