CID 44196680

886373-28-0

Structural Information

Molecular Formula

C₆H₂BrFN₂

SMILES

C1=C(C=NC(=C1F)C#N)Br

InChI

InChI=1S/C6H2BrFN2/c7-4-1-5(8)6(2-9)10-3-4/h1,3H

InChIKey

HMURQOFNWZWERT-UHFFFAOYSA-N

Compound name

5-bromo-3-fluoropyridine-2-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 598
Patents: 199.93854 Da
Monoisotopic Mass: 1.7
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]+	200.945816	124.0
[M+Na]+	222.927758	139.0
[M-H]-	198.931264	126.6
[M+NH4]+	217.972363	143.6
[M+K]+	238.901698	127.9
[M+H-H2O]+	182.935800	116.6
[M+HCOO]-	244.936741	143.6
[M+CH3COO]-	258.952391	193.6
[M+Na-2H]-	220.913206	132.6
[M]+	199.93799142	135.0
[M]-	199.93908858	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe