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

11
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 162.7
[M+Na]+ 277.12712 170.8
[M-H]- 253.13062 158.9
[M+NH4]+ 272.17172 176.2
[M+K]+ 293.10106 166.2
[M+H-H2O]+ 237.13516 155.1
[M+HCOO]- 299.13610 174.0
[M+CH3COO]- 313.15175 192.4
[M+Na-2H]- 275.11257 161.5
[M]+ 254.13735 159.6
[M]- 254.13845 159.6
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

patents stripe