CID 3069970

85592-03-6

Structural Information

Molecular Formula
C14H11N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N3C=C(NC3=N2)C4=CC=CC=C4
InChI
InChI=1S/C14H11N5O2/c1-18-11-10(12(20)17-14(18)21)19-7-9(15-13(19)16-11)8-5-3-2-4-6-8/h2-7H,1H3,(H,15,16)(H,17,20,21)
InChIKey
MNSARWGPQYSVHA-UHFFFAOYSA-N
Compound name
4-methyl-7-phenyl-6H-purino[7,8-a]imidazole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

281.09128 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.09856 163.2
[M+Na]+ 304.08050 178.2
[M-H]- 280.08400 165.7
[M+NH4]+ 299.12510 177.3
[M+K]+ 320.05444 170.4
[M+H-H2O]+ 264.08854 154.6
[M+HCOO]- 326.08948 182.4
[M+CH3COO]- 340.10513 175.3
[M+Na-2H]- 302.06595 167.9
[M]+ 281.09073 166.8
[M]- 281.09183 166.8
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.