CID 135435090

5711-37-5

Structural Information

Molecular Formula

C₁₂H₁₁N₅O

SMILES

C1=CC=C(C=C1)CNC2=NC3=C(C(=O)N2)NC=N3

InChI

InChI=1S/C12H11N5O/c18-11-9-10(15-7-14-9)16-12(17-11)13-6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,13,14,15,16,17,18)

InChIKey

XWNJMSJGJFSGRY-UHFFFAOYSA-N

Compound name

2-(benzylamino)-1,7-dihydropurin-6-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 7680
Patents: 241.09636 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]+	242.103636	150.8
[M+Na]+	264.085578	161.1
[M-H]-	240.089084	151.6
[M+NH4]+	259.130183	164.1
[M+K]+	280.059518	154.1
[M+H-H2O]+	224.093620	141.4
[M+HCOO]-	286.094561	171.0
[M+CH3COO]-	300.110211	162.1
[M+Na-2H]-	262.071026	159.6
[M]+	241.09581142	149.5
[M]-	241.09690858	149.5

Literature stripe

literature stripe

Patent stripe

patents stripe