CID 3154190

8-(allylamino)-3-methyl-7-(2-phenoxyethyl)-3,7-dihydro-1h-purine-2,6-dione

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 180.1
[M+Na]+ 364.13802 191.2
[M-H]- 340.14152 182.5
[M+NH4]+ 359.18262 190.4
[M+K]+ 380.11196 184.1
[M+H-H2O]+ 324.14606 169.9
[M+HCOO]- 386.14700 200.5
[M+CH3COO]- 400.16265 212.0
[M+Na-2H]- 362.12347 184.2
[M]+ 341.14825 184.6
[M]- 341.14935 184.6
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.