CID 663503

476480-77-0

Structural Information

Molecular Formula
C13H21N5O2
SMILES
CCCCN1C2=C(N=C1NCCC)N(C(=O)NC2=O)C
InChI
InChI=1S/C13H21N5O2/c1-4-6-8-18-9-10(15-12(18)14-7-5-2)17(3)13(20)16-11(9)19/h4-8H2,1-3H3,(H,14,15)(H,16,19,20)
InChIKey
DSDBIQSCSNPLHP-UHFFFAOYSA-N
Compound name
7-butyl-3-methyl-8-(propylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

279.16953 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.17681 166.3
[M+Na]+ 302.15875 178.0
[M-H]- 278.16225 165.5
[M+NH4]+ 297.20335 180.0
[M+K]+ 318.13269 172.4
[M+H-H2O]+ 262.16679 157.8
[M+HCOO]- 324.16773 186.4
[M+CH3COO]- 338.18338 202.6
[M+Na-2H]- 300.14420 170.0
[M]+ 279.16898 171.4
[M]- 279.17008 171.4
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

No patent data available for this compound.