CID 86344

1-methyl-3-propyl-7h-purine-2,6-dione

Structural Information

Molecular Formula
C9H12N4O2
SMILES
CCCN1C2=C(C(=O)N(C1=O)C)NC=N2
InChI
InChI=1S/C9H12N4O2/c1-3-4-13-7-6(10-5-11-7)8(14)12(2)9(13)15/h5H,3-4H2,1-2H3,(H,10,11)
InChIKey
MCPROACZLSAAPY-UHFFFAOYSA-N
Compound name
1-methyl-3-propyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

13
References

3
Patents

208.09602 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 209.10330 143.8
[M+Na]+ 231.08524 157.4
[M-H]- 207.08874 143.3
[M+NH4]+ 226.12984 160.5
[M+K]+ 247.05918 152.9
[M+H-H2O]+ 191.09328 136.2
[M+HCOO]- 253.09422 164.3
[M+CH3COO]- 267.10987 184.4
[M+Na-2H]- 229.07069 149.8
[M]+ 208.09547 147.9
[M]- 208.09657 147.9
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