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]+ 322.12988 176.5
[M+Na]+ 344.11182 189.8
[M-H]- 320.11532 180.2
[M+NH4]+ 339.15642 188.6
[M+K]+ 360.08576 181.7
[M+H-H2O]+ 304.11986 166.7
[M+HCOO]- 366.12080 195.5
[M+CH3COO]- 380.13645 187.5
[M+Na-2H]- 342.09727 181.6
[M]+ 321.12205 178.8
[M]- 321.12315 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.