CID 3011458

Schembl16974225

Structural Information

Molecular Formula

C₁₂H₈BrFN₂O

SMILES

C1=CC(=CC(=C1)F)C(=O)NC2=NC=CC(=C2)Br

InChI

InChI=1S/C12H8BrFN2O/c13-9-4-5-15-11(7-9)16-12(17)8-2-1-3-10(14)6-8/h1-7H,(H,15,16,17)

InChIKey

ZGJRGEWSHFGNPB-UHFFFAOYSA-N

Compound name

N-(4-bromopyridin-2-yl)-3-fluorobenzamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 293.9804 Da
Monoisotopic Mass: 2.8
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]+	294.98768	154.9
[M+Na]+	316.96962	166.0
[M-H]-	292.97312	161.7
[M+NH4]+	312.01422	172.3
[M+K]+	332.94356	153.8
[M+H-H2O]+	276.97766	152.2
[M+HCOO]-	338.97860	175.4
[M+CH3COO]-	352.99425	199.2
[M+Na-2H]-	314.95507	162.0
[M]+	293.97985	171.5
[M]-	293.98095	171.5

Literature stripe

literature stripe

Patent stripe

patents stripe