CID 135435045

57338-66-6

Structural Information

Molecular Formula

C₁₂H₁₁N₅O

SMILES

CC1=CC=C(C=C1)NC2=NC3=C(C(=O)N2)NC=N3

InChI

InChI=1S/C12H11N5O/c1-7-2-4-8(5-3-7)15-12-16-10-9(11(18)17-12)13-6-14-10/h2-6H,1H3,(H3,13,14,15,16,17,18)

InChIKey

HFXAMEWMAYIKHR-UHFFFAOYSA-N

Compound name

2-(4-methylanilino)-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 0
Patents: 241.09636 Da
Monoisotopic Mass: 1.2
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]+	242.103636	152.2
[M+Na]+	264.085578	163.5
[M-H]-	240.089084	153.4
[M+NH4]+	259.130183	165.8
[M+K]+	280.059518	156.4
[M+H-H2O]+	224.093620	143.1
[M+HCOO]-	286.094561	172.3
[M+CH3COO]-	300.110211	163.8
[M+Na-2H]-	262.071026	160.1
[M]+	241.09581142	151.3
[M]-	241.09690858	151.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.