CID 135415621

161363-24-2

Structural Information

Molecular Formula

C₁₃H₁₃N₅O₂

SMILES

C1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)N=CN3CCO

InChI

InChI=1S/C13H13N5O2/c19-7-6-18-8-14-10-11(18)16-13(17-12(10)20)15-9-4-2-1-3-5-9/h1-5,8,19H,6-7H2,(H2,15,16,17,20)

InChIKey

STQPWMSEOLADHB-UHFFFAOYSA-N

Compound name

2-anilino-9-(2-hydroxyethyl)-1H-purin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 271.10693 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]+	272.11421	159.0
[M+Na]+	294.09615	169.5
[M-H]-	270.09965	160.1
[M+NH4]+	289.14075	171.2
[M+K]+	310.07009	163.0
[M+H-H2O]+	254.10419	149.5
[M+HCOO]-	316.10513	179.0
[M+CH3COO]-	330.12078	170.0
[M+Na-2H]-	292.08160	166.5
[M]+	271.10638	159.8
[M]-	271.10748	159.8

Literature stripe

literature stripe

Patent stripe

patents stripe