CID 73001

8-benzyl-3,7-dihydro-1,3-dimethyl-1h-purine-2,6-dione

Structural Information

Molecular Formula
C14H14N4O2
SMILES
CN1C2=C(C(=O)N(C1=O)C)NC(=N2)CC3=CC=CC=C3
InChI
InChI=1S/C14H14N4O2/c1-17-12-11(13(19)18(2)14(17)20)15-10(16-12)8-9-6-4-3-5-7-9/h3-7H,8H2,1-2H3,(H,15,16)
InChIKey
SWKGFZTXWQMFLK-UHFFFAOYSA-N
Compound name
8-benzyl-1,3-dimethyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

86
Patents

270.11166 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.11894 161.7
[M+Na]+ 293.10088 175.2
[M-H]- 269.10438 164.6
[M+NH4]+ 288.14548 175.5
[M+K]+ 309.07482 168.6
[M+H-H2O]+ 253.10892 152.5
[M+HCOO]- 315.10986 181.8
[M+CH3COO]- 329.12551 174.0
[M+Na-2H]- 291.08633 166.5
[M]+ 270.11111 165.3
[M]- 270.11221 165.3
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

patents stripe