CID 16228145

446290-81-9

Structural Information

Molecular Formula

C₉H₁₁BrN₂O₂

SMILES

C1CN(CCN1)C(=O)C2=CC=C(O2)Br

InChI

InChI=1S/C9H11BrN2O2/c10-8-2-1-7(14-8)9(13)12-5-3-11-4-6-12/h1-2,11H,3-6H2

InChIKey

UADOQGQGJDYASH-UHFFFAOYSA-N

Compound name

(5-bromofuran-2-yl)-piperazin-1-ylmethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 258.0004 Da
Monoisotopic Mass: 1.1
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]+	259.00768	150.7
[M+Na]+	280.98962	160.0
[M-H]-	256.99312	156.1
[M+NH4]+	276.03422	168.1
[M+K]+	296.96356	150.4
[M+H-H2O]+	240.99766	149.7
[M+HCOO]-	302.99860	165.8
[M+CH3COO]-	317.01425	185.6
[M+Na-2H]-	278.97507	155.0
[M]+	257.99985	165.1
[M]-	258.00095	165.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe