CID 77230326

162368-02-7

Structural Information

Molecular Formula

C₉H₁₄BrNO₂

SMILES

CC(=O)N1CCC(CC1)C(=O)CBr

InChI

InChI=1S/C9H14BrNO2/c1-7(12)11-4-2-8(3-5-11)9(13)6-10/h8H,2-6H2,1H3

InChIKey

SJHFANAAUIRSLR-UHFFFAOYSA-N

Compound name

1-(1-acetylpiperidin-4-yl)-2-bromoethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 55
Patents: 247.02078 Da
Monoisotopic Mass: 0.7
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]+	248.02806	147.6
[M+Na]+	270.01000	156.2
[M-H]-	246.01350	151.8
[M+NH4]+	265.05460	167.1
[M+K]+	285.98394	146.4
[M+H-H2O]+	230.01804	147.3
[M+HCOO]-	292.01898	163.2
[M+CH3COO]-	306.03463	189.6
[M+Na-2H]-	267.99545	151.0
[M]+	247.02023	163.1
[M]-	247.02133	163.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe