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]+ 342.192456 183.9
[M+Na]+ 364.174398 195.4
[M-H]- 340.177904 186.5
[M+NH4]+ 359.219003 194.7
[M+K]+ 380.148338 188.0
[M+H-H2O]+ 324.182440 173.9
[M+HCOO]- 386.183381 203.5
[M+CH3COO]- 400.199031 214.7
[M+Na-2H]- 362.159846 186.6
[M]+ 341.18463142 188.6
[M]- 341.18572858 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.