CID 3278981

476480-78-1

Structural Information

Molecular Formula
C13H19N5O2
SMILES
CCCCN1C2=C(N=C1NCC=C)N(C(=O)NC2=O)C
InChI
InChI=1S/C13H19N5O2/c1-4-6-8-18-9-10(15-12(18)14-7-5-2)17(3)13(20)16-11(9)19/h5H,2,4,6-8H2,1,3H3,(H,14,15)(H,16,19,20)
InChIKey
LOIKNFVYFSNJHV-UHFFFAOYSA-N
Compound name
7-butyl-3-methyl-8-(prop-2-enylamino)purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

277.15387 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.161146 165.2
[M+Na]+ 300.143088 177.2
[M-H]- 276.146594 164.5
[M+NH4]+ 295.187693 178.9
[M+K]+ 316.117028 171.1
[M+H-H2O]+ 260.151130 156.8
[M+HCOO]- 322.152071 185.5
[M+CH3COO]- 336.167721 201.9
[M+Na-2H]- 298.128536 168.9
[M]+ 277.15332142 169.6
[M]- 277.15441858 169.6
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.