CID 199145

3764-99-6

Structural Information

Molecular Formula

C₁₃H₁₆BrNO

SMILES

CC1(CC(=O)CC(N1)C2=CC=C(C=C2)Br)C

InChI

InChI=1S/C13H16BrNO/c1-13(2)8-11(16)7-12(15-13)9-3-5-10(14)6-4-9/h3-6,12,15H,7-8H2,1-2H3

InChIKey

ASKCRCOFADPBOS-UHFFFAOYSA-N

Compound name

6-(4-bromophenyl)-2,2-dimethylpiperidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 281.04153 Da
Monoisotopic Mass: 2.1
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]+	282.04881	155.4
[M+Na]+	304.03075	165.8
[M-H]-	280.03425	161.9
[M+NH4]+	299.07535	175.2
[M+K]+	320.00469	153.7
[M+H-H2O]+	264.03879	155.4
[M+HCOO]-	326.03973	171.3
[M+CH3COO]-	340.05538	193.9
[M+Na-2H]-	302.01620	160.6
[M]+	281.04098	169.9
[M]-	281.04208	169.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe