CID 839575

8-(ethylamino)-1,3-dimethyl-7-(4-methylbenzyl)-3,7-dihydro-1h-purine-2,6-dione

Structural Information

Molecular Formula
C17H21N5O2
SMILES
CCNC1=NC2=C(N1CC3=CC=C(C=C3)C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C17H21N5O2/c1-5-18-16-19-14-13(15(23)21(4)17(24)20(14)3)22(16)10-12-8-6-11(2)7-9-12/h6-9H,5,10H2,1-4H3,(H,18,19)
InChIKey
ZZNOUOLUFIXJNA-UHFFFAOYSA-N
Compound name
8-(ethylamino)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.16953 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.17681 179.9
[M+Na]+ 350.15875 193.3
[M-H]- 326.16225 184.4
[M+NH4]+ 345.20335 192.3
[M+K]+ 366.13269 186.8
[M+H-H2O]+ 310.16679 170.1
[M+HCOO]- 372.16773 201.3
[M+CH3COO]- 386.18338 215.3
[M+Na-2H]- 348.14420 182.7
[M]+ 327.16898 186.4
[M]- 327.17008 186.4
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.