CID 63867085

3-[(5-bromopyrimidin-2-yl)oxy]benzonitrile

Structural Information

Molecular Formula

C₁₁H₆BrN₃O

SMILES

C1=CC(=CC(=C1)OC2=NC=C(C=N2)Br)C#N

InChI

InChI=1S/C11H6BrN3O/c12-9-6-14-11(15-7-9)16-10-3-1-2-8(4-10)5-13/h1-4,6-7H

InChIKey

VIHCBAMPDSHOBI-UHFFFAOYSA-N

Compound name

3-(5-bromopyrimidin-2-yl)oxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 274.96942 Da
Monoisotopic Mass: 2.5
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]+	275.976696	145.3
[M+Na]+	297.958638	159.2
[M-H]-	273.962144	149.2
[M+NH4]+	293.003243	160.4
[M+K]+	313.932578	146.9
[M+H-H2O]+	257.966680	136.4
[M+HCOO]-	319.967621	164.2
[M+CH3COO]-	333.983271	158.0
[M+Na-2H]-	295.944086	153.7
[M]+	274.96887142	157.8
[M]-	274.96996858	157.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe