CID 3154190

476481-61-5

Structural Information

Molecular Formula
C17H19N5O3
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC=C)CCOC3=CC=CC=C3
InChI
InChI=1S/C17H19N5O3/c1-3-9-18-16-19-14-13(15(23)20-17(24)21(14)2)22(16)10-11-25-12-7-5-4-6-8-12/h3-8H,1,9-11H2,2H3,(H,18,19)(H,20,23,24)
InChIKey
YTIKNPWFJZASCU-UHFFFAOYSA-N
Compound name
3-methyl-7-(2-phenoxyethyl)-8-(prop-2-enylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

341.1488 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.15608 180.2
[M+Na]+ 364.13802 194.0
[M+NH4]+ 359.18262 184.5
[M+K]+ 380.11196 189.4
[M-H]- 340.14152 181.1
[M+Na-2H]- 362.12347 185.7
[M]+ 341.14825 182.1
[M]- 341.14935 182.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.