CID 50999262

913846-53-4

Structural Information

Molecular Formula

C₁₁H₆ClN₃O

SMILES

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

InChI

InChI=1S/C11H6ClN3O/c12-10-5-11(15-7-14-10)16-9-4-2-1-3-8(9)6-13/h1-5,7H

InChIKey

JNEZGHPSXFUFMT-UHFFFAOYSA-N

Compound name

2-(6-chloropyrimidin-4-yl)oxybenzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 231.01994 Da
Monoisotopic Mass: 2.7
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]+	232.02722	146.4
[M+Na]+	254.00916	158.5
[M-H]-	230.01266	148.9
[M+NH4]+	249.05376	160.4
[M+K]+	269.98310	152.4
[M+H-H2O]+	214.01720	131.6
[M+HCOO]-	276.01814	161.1
[M+CH3COO]-	290.03379	157.6
[M+Na-2H]-	251.99461	153.3
[M]+	231.01939	143.7
[M]-	231.02049	143.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe