CID 15023898

N8ns1dnh2u

Structural Information

Molecular Formula
C12H16N4O3
SMILES
CC(=O)CCCCN1C(=O)C2=C(N=CN2)N(C1=O)C
InChI
InChI=1S/C12H16N4O3/c1-8(17)5-3-4-6-16-11(18)9-10(14-7-13-9)15(2)12(16)19/h7H,3-6H2,1-2H3,(H,13,14)
InChIKey
PVUYHZOYPIJUBZ-UHFFFAOYSA-N
Compound name
3-methyl-1-(5-oxohexyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

264.12225 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.12953 158.9
[M+Na]+ 287.11147 170.8
[M-H]- 263.11497 158.0
[M+NH4]+ 282.15607 173.0
[M+K]+ 303.08541 166.1
[M+H-H2O]+ 247.11951 150.7
[M+HCOO]- 309.12045 177.7
[M+CH3COO]- 323.13610 195.6
[M+Na-2H]- 285.09692 162.2
[M]+ 264.12170 164.1
[M]- 264.12280 164.1
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.