CID 3957706

476480-89-4

Structural Information

Molecular Formula
C18H23N5O2
SMILES
CCCCN1C2=C(N=C1NCC3=CC=C(C=C3)C)N(C(=O)NC2=O)C
InChI
InChI=1S/C18H23N5O2/c1-4-5-10-23-14-15(22(3)18(25)21-16(14)24)20-17(23)19-11-13-8-6-12(2)7-9-13/h6-9H,4-5,10-11H2,1-3H3,(H,19,20)(H,21,24,25)
InChIKey
BGOKTTPGZJDCTL-UHFFFAOYSA-N
Compound name
7-butyl-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.18518 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.19246 183.9
[M+Na]+ 364.17440 195.4
[M-H]- 340.17790 186.5
[M+NH4]+ 359.21900 194.7
[M+K]+ 380.14834 188.0
[M+H-H2O]+ 324.18244 173.9
[M+HCOO]- 386.18338 203.5
[M+CH3COO]- 400.19903 214.7
[M+Na-2H]- 362.15985 186.6
[M]+ 341.18463 188.6
[M]- 341.18573 188.6
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.