CID 343624

7464-74-6

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CCN1C2=C(C(=O)N(C1=O)C)N(C=N2)C
InChI
InChI=1S/C9H12N4O2/c1-4-13-7-6(11(2)5-10-7)8(14)12(3)9(13)15/h5H,4H2,1-3H3
InChIKey
KHZSLIYYSMHPLX-UHFFFAOYSA-N
Compound name
3-ethyl-1,7-dimethylpurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

208.09602 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.103296 142.9
[M+Na]+ 231.085238 157.9
[M-H]- 207.088744 144.2
[M+NH4]+ 226.129843 160.6
[M+K]+ 247.059178 154.2
[M+H-H2O]+ 191.093280 135.4
[M+HCOO]- 253.094221 164.9
[M+CH3COO]- 267.109871 188.1
[M+Na-2H]- 229.070686 148.6
[M]+ 208.09547142 149.3
[M]- 208.09656858 149.3
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

patents stripe