CID 65500246

3-bromo-1-(4-bromo-2,6-dimethylphenyl)piperidin-2-one

Structural Information

Molecular Formula

C₁₃H₁₅Br₂NO

SMILES

CC1=CC(=CC(=C1N2CCCC(C2=O)Br)C)Br

InChI

InChI=1S/C13H15Br2NO/c1-8-6-10(14)7-9(2)12(8)16-5-3-4-11(15)13(16)17/h6-7,11H,3-5H2,1-2H3

InChIKey

PWWKLRRYBIGWMU-UHFFFAOYSA-N

Compound name

3-bromo-1-(4-bromo-2,6-dimethylphenyl)piperidin-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 358.95203 Da
Monoisotopic Mass: 4.0
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]+	359.959306	155.3
[M+Na]+	381.941248	165.6
[M-H]-	357.944754	163.3
[M+NH4]+	376.985853	172.0
[M+K]+	397.915188	150.1
[M+H-H2O]+	341.949290	162.9
[M+HCOO]-	403.950231	168.0
[M+CH3COO]-	417.965881	213.7
[M+Na-2H]-	379.926696	159.0
[M]+	358.95148142	187.6
[M]-	358.95257858	187.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.