CID 4072727

195522-91-9

Structural Information

Molecular Formula
C11H18N4O3
SMILES
CCCCN1C(=O)C2C(NC(=O)N2)N(C1=O)CC
InChI
InChI=1S/C11H18N4O3/c1-3-5-6-15-9(16)7-8(13-10(17)12-7)14(4-2)11(15)18/h7-8H,3-6H2,1-2H3,(H2,12,13,17)
InChIKey
RCDWSMRVDGNVAD-UHFFFAOYSA-N
Compound name
1-butyl-3-ethyl-4,5,7,9-tetrahydropurine-2,6,8-trione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

254.1379 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.14518 162.4
[M+Na]+ 277.12712 170.6
[M+NH4]+ 272.17172 166.3
[M+K]+ 293.10106 168.5
[M-H]- 253.13062 158.7
[M+Na-2H]- 275.11257 160.4
[M]+ 254.13735 161.8
[M]- 254.13845 161.8
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

patents stripe