CID 945341

476481-53-5

Structural Information

Molecular Formula
C15H17N5O3
SMILES
CNC1=NC2=C(N1CCOC3=CC=CC=C3)C(=O)NC(=O)N2C
InChI
InChI=1S/C15H17N5O3/c1-16-14-17-12-11(13(21)18-15(22)19(12)2)20(14)8-9-23-10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,16,17)(H,18,21,22)
InChIKey
XKDDGAZQAAQXFS-UHFFFAOYSA-N
Compound name
3-methyl-8-(methylamino)-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.13315 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.14043 172.3
[M+Na]+ 338.12237 186.5
[M+NH4]+ 333.16697 177.2
[M+K]+ 354.09631 182.4
[M-H]- 314.12587 173.5
[M+Na-2H]- 336.10782 178.4
[M]+ 315.13260 174.4
[M]- 315.13370 174.4
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.