CID 490454

Chembl136921

Structural Information

Molecular Formula

C₁₆H₁₅N₅O₃

SMILES

C1=CC=C(C=C1)C2=CN3C(=O)C4=C(N=C3N2)N(C=N4)COCCO

InChI

InChI=1S/C16H15N5O3/c22-6-7-24-10-20-9-17-13-14(20)19-16-18-12(8-21(16)15(13)23)11-4-2-1-3-5-11/h1-5,8-9,22H,6-7,10H2,(H,18,19)

InChIKey

HZPVMWKUUDHLAT-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 1
Patents: 325.1175 Da
Monoisotopic Mass: 0.1
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]+	326.12478	172.8
[M+Na]+	348.10672	185.3
[M-H]-	324.11022	174.6
[M+NH4]+	343.15132	184.7
[M+K]+	364.08066	178.6
[M+H-H2O]+	308.11476	163.3
[M+HCOO]-	370.11570	191.3
[M+CH3COO]-	384.13135	183.6
[M+Na-2H]-	346.09217	177.6
[M]+	325.11695	178.5
[M]-	325.11805	178.5

Literature stripe

literature stripe

Patent stripe

patents stripe