CID 11347

8-ethoxycaffeine

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₃

SMILES

CCOC1=NC2=C(N1C)C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C10H14N4O3/c1-5-17-9-11-7-6(12(9)2)8(15)14(4)10(16)13(7)3/h5H2,1-4H3

InChIKey

LCYXNYNRVOBSHK-UHFFFAOYSA-N

Compound name

8-ethoxy-1,3,7-trimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 14
References: 8913
Patents: 238.1066 Da
Monoisotopic Mass: 0.6
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]+	239.11388	150.3
[M+Na]+	261.09582	165.5
[M-H]-	237.09932	151.8
[M+NH4]+	256.14042	167.0
[M+K]+	277.06976	162.1
[M+H-H2O]+	221.10386	142.8
[M+HCOO]-	283.10480	172.0
[M+CH3COO]-	297.12045	194.5
[M+Na-2H]-	259.08127	154.8
[M]+	238.10605	158.8
[M]-	238.10715	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe