CID 350737

3-ethylxanthine

Structural Information

Molecular Formula

C₇H₈N₄O₂

SMILES

CCN1C2=C(C(=O)NC1=O)NC=N2

InChI

InChI=1S/C7H8N4O2/c1-2-11-5-4(8-3-9-5)6(12)10-7(11)13/h3H,2H2,1H3,(H,8,9)(H,10,12,13)

InChIKey

OTUCSVCIIQRSNG-UHFFFAOYSA-N

Compound name

3-ethyl-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 57
Patents: 180.06473 Da
Monoisotopic Mass: -0.1
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]+	181.07201	135.6
[M+Na]+	203.05395	148.9
[M+NH4]+	198.09855	141.3
[M+K]+	219.02789	146.0
[M-H]-	179.05745	133.6
[M+Na-2H]-	201.03940	140.2
[M]+	180.06418	136.6
[M]-	180.06528	136.6

Literature stripe

literature stripe

Patent stripe

patents stripe