CID 73807

1563-56-0

Structural Information

Molecular Formula

C₁₂H₉BrN₂O

SMILES

C1=CC=NC(=C1)C(=O)C2=C(C=CC(=C2)Br)N

InChI

InChI=1S/C12H9BrN2O/c13-8-4-5-10(14)9(7-8)12(16)11-3-1-2-6-15-11/h1-7H,14H2

InChIKey

KHVZPFKJBLTYCC-UHFFFAOYSA-N

Compound name

(2-amino-5-bromophenyl)-pyridin-2-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 129
Patents: 275.98984 Da
Monoisotopic Mass: 3.1
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]+	276.99712	151.7
[M+Na]+	298.97906	162.7
[M-H]-	274.98256	159.4
[M+NH4]+	294.02366	169.5
[M+K]+	314.95300	150.6
[M+H-H2O]+	258.98710	149.9
[M+HCOO]-	320.98804	172.6
[M+CH3COO]-	335.00369	196.7
[M+Na-2H]-	296.96451	158.5
[M]+	275.98929	168.5
[M]-	275.99039	168.5

Literature stripe

literature stripe

Patent stripe

patents stripe