CID 3459160

96654-24-9

Structural Information

Molecular Formula
C11H16N4O2
SMILES
CCN1C(=O)C2=C(N=CN2)N(C1=O)CC(C)C
InChI
InChI=1S/C11H16N4O2/c1-4-14-10(16)8-9(13-6-12-8)15(11(14)17)5-7(2)3/h6-7H,4-5H2,1-3H3,(H,12,13)
InChIKey
RTMKNPYNLRYIDB-UHFFFAOYSA-N
Compound name
1-ethyl-3-(2-methylpropyl)-7H-purine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

236.12732 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.134596 152.8
[M+Na]+ 259.116538 165.2
[M-H]- 235.120044 152.2
[M+NH4]+ 254.161143 168.3
[M+K]+ 275.090478 160.7
[M+H-H2O]+ 219.124580 145.0
[M+HCOO]- 281.125521 171.7
[M+CH3COO]- 295.141171 191.2
[M+Na-2H]- 257.101986 156.6
[M]+ 236.12677142 157.0
[M]- 236.12786858 157.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe