CID 165204

4261-16-9

Structural Information

Molecular Formula

C₁₂H₁₁N₅O

SMILES

C1=CC=C(C=C1)CN2C=NC3=C2N=CN(C3=N)O

InChI

InChI=1S/C12H11N5O/c13-11-10-12(15-8-17(11)18)16(7-14-10)6-9-4-2-1-3-5-9/h1-5,7-8,13,18H,6H2

InChIKey

IAOHZMDQRNLARI-UHFFFAOYSA-N

Compound name

9-benzyl-1-hydroxypurin-6-imine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
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	152.0
[M+Na]+	264.085578	163.7
[M-H]-	240.089084	154.5
[M+NH4]+	259.130183	166.3
[M+K]+	280.059518	157.5
[M+H-H2O]+	224.093620	142.6
[M+HCOO]-	286.094561	173.6
[M+CH3COO]-	300.110211	164.2
[M+Na-2H]-	262.071026	160.3
[M]+	241.09581142	152.9
[M]-	241.09690858	152.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.