CID 214268

27979-66-4

Structural Information

Molecular Formula

C₁₃H₂₁N₅O

SMILES

CCN(CC)CC1=NC2=C(N1C)C(=O)N=C(N2C)C

InChI

InChI=1S/C13H21N5O/c1-6-18(7-2)8-10-15-12-11(17(10)5)13(19)14-9(3)16(12)4/h6-8H2,1-5H3

InChIKey

RZTXMGCVLRCWPE-UHFFFAOYSA-N

Compound name

8-(diethylaminomethyl)-2,3,7-trimethylpurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 263.17462 Da
Monoisotopic Mass: 0.2
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]+	264.181896	163.0
[M+Na]+	286.163838	175.3
[M-H]-	262.167344	165.1
[M+NH4]+	281.208443	178.9
[M+K]+	302.137778	171.9
[M+H-H2O]+	246.171880	154.2
[M+HCOO]-	308.172821	184.8
[M+CH3COO]-	322.188471	206.9
[M+Na-2H]-	284.149286	166.5
[M]+	263.17407142	170.5
[M]-	263.17516858	170.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.