CID 3076826

Brn 4196799

Structural Information

Molecular Formula
C13H20N4O2
SMILES
CCCC1=NC2=C(N1)C(=O)N(C(=O)N2CC(C)C)C
InChI
InChI=1S/C13H20N4O2/c1-5-6-9-14-10-11(15-9)17(7-8(2)3)13(19)16(4)12(10)18/h8H,5-7H2,1-4H3,(H,14,15)
InChIKey
LDXGYZDRCFCAAX-UHFFFAOYSA-N
Compound name
1-methyl-3-(2-methylpropyl)-8-propyl-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

264.15863 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.165906 162.0
[M+Na]+ 287.147848 174.4
[M-H]- 263.151354 161.4
[M+NH4]+ 282.192453 176.6
[M+K]+ 303.121788 169.4
[M+H-H2O]+ 247.155890 154.1
[M+HCOO]- 309.156831 180.1
[M+CH3COO]- 323.172481 198.4
[M+Na-2H]- 285.133296 164.0
[M]+ 264.15808142 167.3
[M]- 264.15917858 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

No patent data available for this compound.