CID 200304

Oxyethyltheobromine

Structural Information

Molecular Formula

C₉H₁₂N₄O₃

SMILES

CN1C=NC2=C1C(=O)N(C(=O)N2C)CCO

InChI

InChI=1S/C9H12N4O3/c1-11-5-10-7-6(11)8(15)13(3-4-14)9(16)12(7)2/h5,14H,3-4H2,1-2H3

InChIKey

RXONRYRTUQKSNI-UHFFFAOYSA-N

Compound name

1-(2-hydroxyethyl)-3,7-dimethylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 224.09094 Da
Monoisotopic Mass: -0.8
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]+	225.09822	148.1
[M+Na]+	247.08016	161.8
[M+NH4]+	242.12476	153.2
[M+K]+	263.05410	159.0
[M-H]-	223.08366	146.2
[M+Na-2H]-	245.06561	151.7
[M]+	224.09039	149.2
[M]-	224.09149	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe