CID 4597433

7-benzyl-8-(dimethylamino)-3-methylpurine-2,6-dione

Structural Information

Molecular Formula
C15H17N5O2
SMILES
CN1C2=C(C(=O)NC1=O)N(C(=N2)N(C)C)CC3=CC=CC=C3
InChI
InChI=1S/C15H17N5O2/c1-18(2)14-16-12-11(13(21)17-15(22)19(12)3)20(14)9-10-7-5-4-6-8-10/h4-8H,9H2,1-3H3,(H,17,21,22)
InChIKey
YDWGBBWQTBCBMM-UHFFFAOYSA-N
Compound name
7-benzyl-8-(dimethylamino)-3-methylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.1382 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.14548 169.4
[M+Na]+ 322.12742 181.6
[M-H]- 298.13092 173.6
[M+NH4]+ 317.17202 182.3
[M+K]+ 338.10136 176.1
[M+H-H2O]+ 282.13546 159.6
[M+HCOO]- 344.13640 190.6
[M+CH3COO]- 358.15205 181.2
[M+Na-2H]- 320.11287 173.8
[M]+ 299.13765 173.9
[M]- 299.13875 173.9
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.