CID 1081327

476480-55-4

Structural Information

Molecular Formula
C18H16N4O3
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C(=O)N2)CC3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C18H16N4O3/c1-20-15-14(16(23)21(2)18(20)25)22(17(24)19-15)10-12-8-5-7-11-6-3-4-9-13(11)12/h3-9H,10H2,1-2H3,(H,19,24)
InChIKey
RFTOOSODWHZEIA-UHFFFAOYSA-N
Compound name
1,3-dimethyl-7-(naphthalen-1-ylmethyl)-9H-purine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

336.12225 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.129526 180.5
[M+Na]+ 359.111468 195.1
[M-H]- 335.114974 184.8
[M+NH4]+ 354.156073 192.6
[M+K]+ 375.085408 187.2
[M+H-H2O]+ 319.119510 170.7
[M+HCOO]- 381.120451 198.9
[M+CH3COO]- 395.136101 191.9
[M+Na-2H]- 357.096916 184.4
[M]+ 336.12170142 185.6
[M]- 336.12279858 185.6
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.