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]+ 342.156076 180.1
[M+Na]+ 364.138018 191.2
[M-H]- 340.141524 182.5
[M+NH4]+ 359.182623 190.4
[M+K]+ 380.111958 184.1
[M+H-H2O]+ 324.146060 169.9
[M+HCOO]- 386.147001 200.5
[M+CH3COO]- 400.162651 212.0
[M+Na-2H]- 362.123466 184.2
[M]+ 341.14825142 184.6
[M]- 341.14934858 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.