CID 23624707

870694-29-4

Structural Information

Molecular Formula

C₇H₅Br₂NO

SMILES

C1=CC(=NC=C1Br)C(=O)CBr

InChI

InChI=1S/C7H5Br2NO/c8-3-7(11)6-2-1-5(9)4-10-6/h1-2,4H,3H2

InChIKey

PVPDCNGXAFKAOT-UHFFFAOYSA-N

Compound name

2-bromo-1-(5-bromopyridin-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 276.87378 Da
Monoisotopic Mass: 2.4
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]+	277.88106	132.4
[M+Na]+	299.86300	143.6
[M-H]-	275.86650	138.4
[M+NH4]+	294.90760	151.3
[M+K]+	315.83694	128.7
[M+H-H2O]+	259.87104	140.6
[M+HCOO]-	321.87198	148.3
[M+CH3COO]-	335.88763	199.7
[M+Na-2H]-	297.84845	140.7
[M]+	276.87323	166.7
[M]-	276.87433	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe