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]+ 253.129516 154.9
[M+Na]+ 275.111458 169.6
[M-H]- 251.114964 156.2
[M+NH4]+ 270.156063 171.0
[M+K]+ 291.085398 166.0
[M+H-H2O]+ 235.119500 147.2
[M+HCOO]- 297.120441 176.3
[M+CH3COO]- 311.136091 197.5
[M+Na-2H]- 273.096906 158.9
[M]+ 252.12169142 163.7
[M]- 252.12278858 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.