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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.12952	156.8
[M+Na]+	275.11146	171.1
[M+NH4]+	270.15606	162.0
[M+K]+	291.08540	167.7
[M-H]-	251.11496	155.5
[M+Na-2H]-	273.09691	160.3
[M]+	252.12169	158.3
[M]-	252.12279	158.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.