CID 24847712

94733-92-3

Structural Information

Molecular Formula

C₁₀H₁₄N₄O₃

SMILES

CN1C(=O)C2=C(N=CN2)N(C1=O)CCCOC

InChI

InChI=1S/C10H14N4O3/c1-13-9(15)7-8(12-6-11-7)14(10(13)16)4-3-5-17-2/h6H,3-5H2,1-2H3,(H,11,12)

InChIKey

ISZVJFZUAYJZJF-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 238.1066 Da
Monoisotopic Mass: 0.3
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]+	239.113876	151.0
[M+Na]+	261.095818	163.9
[M-H]-	237.099324	150.3
[M+NH4]+	256.140423	166.3
[M+K]+	277.069758	159.7
[M+H-H2O]+	221.103860	142.9
[M+HCOO]-	283.104801	171.3
[M+CH3COO]-	297.120451	189.5
[M+Na-2H]-	259.081266	156.4
[M]+	238.10605142	156.8
[M]-	238.10714858	156.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.