CID 64116

8-propyloxycaffeine

Structural Information

Molecular Formula
C11H16N4O3
SMILES
CCCOC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C
InChI
InChI=1S/C11H16N4O3/c1-5-6-18-10-12-8-7(13(10)2)9(16)15(4)11(17)14(8)3/h5-6H2,1-4H3
InChIKey
GWQATCITTRTTPB-UHFFFAOYSA-N
Compound name
1,3,7-trimethyl-8-propoxypurine-2,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

252.12224 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.12952 154.9
[M+Na]+ 275.11146 169.6
[M-H]- 251.11496 156.2
[M+NH4]+ 270.15606 171.0
[M+K]+ 291.08540 166.0
[M+H-H2O]+ 235.11950 147.2
[M+HCOO]- 297.12044 176.3
[M+CH3COO]- 311.13609 197.5
[M+Na-2H]- 273.09691 158.9
[M]+ 252.12169 163.7
[M]- 252.12279 163.7
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

No patent data available for this compound.