CID 3076824

Xanthine, 1-methyl-3-phenethyl-

Structural Information

Molecular Formula

C₁₄H₁₄N₄O₂

SMILES

CN1C(=O)C2=C(N=CN2)N(C1=O)CCC3=CC=CC=C3

InChI

InChI=1S/C14H14N4O2/c1-17-13(19)11-12(16-9-15-11)18(14(17)20)8-7-10-5-3-2-4-6-10/h2-6,9H,7-8H2,1H3,(H,15,16)

InChIKey

ICAXBBVKDJEQCZ-UHFFFAOYSA-N

Compound name

1-methyl-3-(2-phenylethyl)-7H-purine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 270.11166 Da
Monoisotopic Mass: 2.1
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]+	271.118936	161.1
[M+Na]+	293.100878	173.7
[M-H]-	269.104384	163.6
[M+NH4]+	288.145483	174.6
[M+K]+	309.074818	167.1
[M+H-H2O]+	253.108920	151.6
[M+HCOO]-	315.109861	181.2
[M+CH3COO]-	329.125511	173.1
[M+Na-2H]-	291.086326	166.7
[M]+	270.11111142	164.3
[M]-	270.11220858	164.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.