CID 490470

3,9-dihydro-3-((2-hydroxyethoxy)methyl)-6-ethyl-9-oxo-5h-imidazo(1,2-a)purine

Structural Information

Molecular Formula

C₁₂H₁₅N₅O₃

SMILES

CCC1=CN2C(=O)C3=C(N=C2N1)N(C=N3)COCCO

InChI

InChI=1S/C12H15N5O3/c1-2-8-5-17-11(19)9-10(15-12(17)14-8)16(6-13-9)7-20-4-3-18/h5-6,18H,2-4,7H2,1H3,(H,14,15)

InChIKey

LMFMHIKEBCLBAD-UHFFFAOYSA-N

Compound name

6-ethyl-3-(2-hydroxyethoxymethyl)-5H-imidazo[1,2-a]purin-9-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 277.1175 Da
Monoisotopic Mass: -0.8
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]+	278.124776	161.7
[M+Na]+	300.106718	174.9
[M-H]-	276.110224	160.2
[M+NH4]+	295.151323	176.1
[M+K]+	316.080658	169.6
[M+H-H2O]+	260.114760	153.6
[M+HCOO]-	322.115701	180.3
[M+CH3COO]-	336.131351	173.3
[M+Na-2H]-	298.092166	166.4
[M]+	277.11695142	168.6
[M]-	277.11804858	168.6

Literature stripe

literature stripe

Patent stripe

patents stripe