CID 3067314

81250-25-1

Structural Information

Molecular Formula
C13H20N4O2
SMILES
CCCN1C(=O)C2=C(N=C(N2)C)N(C1=O)CC(C)C
InChI
InChI=1S/C13H20N4O2/c1-5-6-16-12(18)10-11(15-9(4)14-10)17(13(16)19)7-8(2)3/h8H,5-7H2,1-4H3,(H,14,15)
InChIKey
MXCWVLPCPQZMFT-UHFFFAOYSA-N
Compound name
8-methyl-3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

264.15863 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.16591 162.0
[M+Na]+ 287.14785 174.4
[M-H]- 263.15135 161.4
[M+NH4]+ 282.19245 176.6
[M+K]+ 303.12179 169.4
[M+H-H2O]+ 247.15589 154.1
[M+HCOO]- 309.15683 180.1
[M+CH3COO]- 323.17248 198.4
[M+Na-2H]- 285.13330 164.0
[M]+ 264.15808 167.3
[M]- 264.15918 167.3
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