CID 788459

8-(diethylamino)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione

Structural Information

Molecular Formula
C14H21N5O2
SMILES
CCN(CC)C1=NC2=C(N1CC=C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C14H21N5O2/c1-6-9-19-10-11(15-13(19)18(7-2)8-3)16(4)14(21)17(5)12(10)20/h6H,1,7-9H2,2-5H3
InChIKey
PQYZSDSQDJNLDL-UHFFFAOYSA-N
Compound name
8-(diethylamino)-1,3-dimethyl-7-prop-2-enylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

291.16953 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.176806 168.4
[M+Na]+ 314.158748 181.4
[M-H]- 290.162254 170.7
[M+NH4]+ 309.203353 183.2
[M+K]+ 330.132688 177.2
[M+H-H2O]+ 274.166790 159.8
[M+HCOO]- 336.167731 190.3
[M+CH3COO]- 350.183381 211.7
[M+Na-2H]- 312.144196 170.7
[M]+ 291.16898142 176.7
[M]- 291.17007858 176.7
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.