CID 839546

85592-12-7

Structural Information

Molecular Formula
C15H13N5O2
SMILES
CC1=CN2C3=C(N=C2N1C4=CC=CC=C4)N(C(=O)NC3=O)C
InChI
InChI=1S/C15H13N5O2/c1-9-8-19-11-12(18(2)15(22)17-13(11)21)16-14(19)20(9)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,17,21,22)
InChIKey
UZIMMJMXSWGJRN-UHFFFAOYSA-N
Compound name
4,7-dimethyl-6-phenylpurino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

295.10693 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.11421 168.4
[M+Na]+ 318.09615 184.3
[M-H]- 294.09965 172.4
[M+NH4]+ 313.14075 182.8
[M+K]+ 334.07009 177.0
[M+H-H2O]+ 278.10419 159.5
[M+HCOO]- 340.10513 188.6
[M+CH3COO]- 354.12078 181.0
[M+Na-2H]- 316.08160 172.1
[M]+ 295.10638 174.4
[M]- 295.10748 174.4
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.