CID 11557770

Meta-topolin

Structural Information

Molecular Formula

C₁₂H₁₁N₅O

SMILES

C1=CC(=CC(=C1)O)CNC2=NC=NC3=C2NC=N3

InChI

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

InChIKey

BUDWTFCZGZYQHZ-UHFFFAOYSA-N

Compound name

3-[(7H-purin-6-ylamino)methyl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 466
Patents: 241.09636 Da
Monoisotopic Mass: 1.6
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	150.9
[M+Na]+	264.085578	160.9
[M-H]-	240.089084	151.7
[M+NH4]+	259.130183	164.2
[M+K]+	280.059518	154.6
[M+H-H2O]+	224.093620	141.5
[M+HCOO]-	286.094561	170.9
[M+CH3COO]-	300.110211	162.1
[M+Na-2H]-	262.071026	159.8
[M]+	241.09581142	150.3
[M]-	241.09690858	150.3

Literature stripe

literature stripe

Patent stripe

patents stripe