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]+ 278.16115 165.2
[M+Na]+ 300.14309 177.2
[M-H]- 276.14659 164.5
[M+NH4]+ 295.18769 178.9
[M+K]+ 316.11703 171.1
[M+H-H2O]+ 260.15113 156.8
[M+HCOO]- 322.15207 185.5
[M+CH3COO]- 336.16772 201.9
[M+Na-2H]- 298.12854 168.9
[M]+ 277.15332 169.6
[M]- 277.15442 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.