CID 653835

333769-08-7

Structural Information

Molecular Formula

C₁₆H₁₉N₅O₃

SMILES

CN1C2=C(C(=O)NC1=O)N(C(=N2)NCC3=CC=CC=C3)CCOC

InChI

InChI=1S/C16H19N5O3/c1-20-13-12(14(22)19-16(20)23)21(8-9-24-2)15(18-13)17-10-11-6-4-3-5-7-11/h3-7H,8-10H2,1-2H3,(H,17,18)(H,19,22,23)

InChIKey

LOSYMXMLQSEHPO-UHFFFAOYSA-N

Compound name

8-(benzylamino)-7-(2-methoxyethyl)-3-methylpurine-2,6-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 329.1488 Da
Monoisotopic Mass: 1.0
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]+	330.156076	176.5
[M+Na]+	352.138018	187.8
[M-H]-	328.141524	179.1
[M+NH4]+	347.182623	187.4
[M+K]+	368.111958	181.5
[M+H-H2O]+	312.146060	166.5
[M+HCOO]-	374.147001	197.1
[M+CH3COO]-	388.162651	209.7
[M+Na-2H]-	350.123466	181.2
[M]+	329.14825142	181.5
[M]-	329.14934858	181.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.