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]+ 292.17681 168.4
[M+Na]+ 314.15875 181.4
[M-H]- 290.16225 170.7
[M+NH4]+ 309.20335 183.2
[M+K]+ 330.13269 177.2
[M+H-H2O]+ 274.16679 159.8
[M+HCOO]- 336.16773 190.3
[M+CH3COO]- 350.18338 211.7
[M+Na-2H]- 312.14420 170.7
[M]+ 291.16898 176.7
[M]- 291.17008 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.