CID 87457307

1805210-07-4

Structural Information

Molecular Formula

C₆H₂BrClN₂

SMILES

C1=CN=C(C(=C1Cl)C#N)Br

InChI

InChI=1S/C6H2BrClN2/c7-6-4(3-9)5(8)1-2-10-6/h1-2H

InChIKey

KQYPMSLGPZWRDU-UHFFFAOYSA-N

Compound name

2-bromo-4-chloropyridine-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 215.909 Da
Monoisotopic Mass: 2.2
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]+	216.916276	127.3
[M+Na]+	238.898218	143.4
[M-H]-	214.901724	131.1
[M+NH4]+	233.942823	147.2
[M+K]+	254.872158	130.7
[M+H-H2O]+	198.906260	121.3
[M+HCOO]-	260.907201	143.9
[M+CH3COO]-	274.922851	194.6
[M+Na-2H]-	236.883666	136.1
[M]+	215.90845142	140.8
[M]-	215.90954858	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe