CID 647833

Bikinin

Structural Information

Molecular Formula

C₉H₉BrN₂O₃

SMILES

C1=CC(=NC=C1Br)NC(=O)CCC(=O)O

InChI

InChI=1S/C9H9BrN2O3/c10-6-1-2-7(11-5-6)12-8(13)3-4-9(14)15/h1-2,5H,3-4H2,(H,14,15)(H,11,12,13)

InChIKey

XFYYQDHEDOXWGA-UHFFFAOYSA-N

Compound name

4-[(5-bromopyridin-2-yl)amino]-4-oxobutanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 22
References: 554
Patents: 271.97964 Da
Monoisotopic Mass: 0.5
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]+	272.98692	149.7
[M+Na]+	294.96886	150.7
[M+NH4]+	290.01346	152.2
[M+K]+	310.94280	152.6
[M-H]-	270.97236	148.2
[M+Na-2H]-	292.95431	151.3
[M]+	271.97909	147.8
[M]-	271.98019	147.8

Literature stripe

literature stripe

Patent stripe

patents stripe