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

33
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

literature stripe

Patent stripe

patents stripe