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]+ 337.12953 180.5
[M+Na]+ 359.11147 195.1
[M-H]- 335.11497 184.8
[M+NH4]+ 354.15607 192.6
[M+K]+ 375.08541 187.2
[M+H-H2O]+ 319.11951 170.7
[M+HCOO]- 381.12045 198.9
[M+CH3COO]- 395.13610 191.9
[M+Na-2H]- 357.09692 184.4
[M]+ 336.12170 185.6
[M]- 336.12280 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.