CID 135415620

Chembl262742

Structural Information

Molecular Formula

C₁₄H₁₅N₅O₃

SMILES

C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CC(CO)O

InChI

InChI=1S/C14H15N5O3/c20-7-10(21)6-19-8-15-11-12(19)17-14(18-13(11)22)16-9-4-2-1-3-5-9/h1-5,8,10,20-21H,6-7H2,(H2,16,17,18,22)

InChIKey

XOLURXZZWXSYJS-UHFFFAOYSA-N

Compound name

2-anilino-9-(2,3-dihydroxypropyl)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 301.1175 Da
Monoisotopic Mass: -0.5
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]+	302.12478	166.0
[M+Na]+	324.10672	175.0
[M-H]-	300.11022	165.8
[M+NH4]+	319.15132	176.1
[M+K]+	340.08066	168.8
[M+H-H2O]+	284.11476	156.7
[M+HCOO]-	346.11570	183.3
[M+CH3COO]-	360.13135	175.6
[M+Na-2H]-	322.09217	171.7
[M]+	301.11695	166.2
[M]-	301.11805	166.2

Literature stripe

literature stripe

Patent stripe

patents stripe