CID 941213

476481-51-3

Structural Information

Molecular Formula
C14H15N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N)CCOC3=CC=CC=C3
InChI
InChI=1S/C14H15N5O3/c1-18-11-10(12(20)17-14(18)21)19(13(15)16-11)7-8-22-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3,(H2,15,16)(H,17,20,21)
InChIKey
TUIJSECDVCKCDN-UHFFFAOYSA-N
Compound name
8-amino-3-methyl-7-(2-phenoxyethyl)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

301.1175 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.124776 168.3
[M+Na]+ 324.106718 180.5
[M-H]- 300.110224 170.8
[M+NH4]+ 319.151323 180.1
[M+K]+ 340.080658 174.3
[M+H-H2O]+ 284.114760 158.7
[M+HCOO]- 346.115701 188.9
[M+CH3COO]- 360.131351 179.6
[M+Na-2H]- 322.092166 172.9
[M]+ 301.11695142 171.6
[M]- 301.11804858 171.6
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.