CID 934018

476480-57-6

Structural Information

Molecular Formula
C17H15N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C17H15N5O2/c1-21-14-13(15(23)20-17(21)24)22(16(18)19-14)9-11-7-4-6-10-5-2-3-8-12(10)11/h2-8H,9H2,1H3,(H2,18,19)(H,20,23,24)
InChIKey
XOGNFGKWWHBYAN-UHFFFAOYSA-N
Compound name
8-amino-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

321.1226 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.129876 176.5
[M+Na]+ 344.111818 189.8
[M-H]- 320.115324 180.2
[M+NH4]+ 339.156423 188.6
[M+K]+ 360.085758 181.7
[M+H-H2O]+ 304.119860 166.7
[M+HCOO]- 366.120801 195.5
[M+CH3COO]- 380.136451 187.5
[M+Na-2H]- 342.097266 181.6
[M]+ 321.12205142 178.8
[M]- 321.12314858 178.8
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.