CID 135771909

Chembl2262451

Structural Information

Molecular Formula

C₁₇H₁₅N₃O₂

SMILES

COC1=CC=CC(=C1)C2=CC(=NC(=N2)N)C3=CC=CC=C3O

InChI

InChI=1S/C17H15N3O2/c1-22-12-6-4-5-11(9-12)14-10-15(20-17(18)19-14)13-7-2-3-8-16(13)21/h2-10,21H,1H3,(H2,18,19,20)

InChIKey

YRXRIVRDNXYOLB-UHFFFAOYSA-N

Compound name

2-[2-amino-6-(3-methoxyphenyl)pyrimidin-4-yl]phenol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 293.11642 Da
Monoisotopic Mass: 2.8
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]+	294.123696	169.0
[M+Na]+	316.105638	177.8
[M-H]-	292.109144	175.1
[M+NH4]+	311.150243	180.3
[M+K]+	332.079578	171.9
[M+H-H2O]+	276.113680	158.7
[M+HCOO]-	338.114621	190.2
[M+CH3COO]-	352.130271	179.9
[M+Na-2H]-	314.091086	174.1
[M]+	293.11587142	168.3
[M]-	293.11696858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.