CID 939049

115294-88-7

Structural Information

Molecular Formula

C₁₄H₁₅N₅O₃

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NC3=CC=CC=C3)CCO

InChI

InChI=1S/C14H15N5O3/c1-18-11-10(12(21)17-14(18)22)19(7-8-20)13(16-11)15-9-5-3-2-4-6-9/h2-6,20H,7-8H2,1H3,(H,15,16)(H,17,21,22)

InChIKey

HVDDNOITCINMEX-UHFFFAOYSA-N

Compound name

8-anilino-7-(2-hydroxyethyl)-3-methylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 301.1175 Da
Monoisotopic Mass: 0.5
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]+	302.124776	168.1
[M+Na]+	324.106718	179.9
[M-H]-	300.110224	169.8
[M+NH4]+	319.151323	179.5
[M+K]+	340.080658	173.2
[M+H-H2O]+	284.114760	158.8
[M+HCOO]-	346.115701	187.9
[M+CH3COO]-	360.131351	179.0
[M+Na-2H]-	322.092166	173.4
[M]+	301.11695142	170.7
[M]-	301.11804858	170.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.