CID 13677738

83877-88-7

Structural Information

Molecular Formula

C₁₂H₁₄BrNO

SMILES

C1CN(CC(C1=O)Br)CC2=CC=CC=C2

InChI

InChI=1S/C12H14BrNO/c13-11-9-14(7-6-12(11)15)8-10-4-2-1-3-5-10/h1-5,11H,6-9H2

InChIKey

WYAPDFWEFUDKDF-UHFFFAOYSA-N

Compound name

1-benzyl-3-bromopiperidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 80
Patents: 267.02588 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]+	268.033156	152.3
[M+Na]+	290.015098	161.8
[M-H]-	266.018604	159.5
[M+NH4]+	285.059703	171.1
[M+K]+	305.989038	150.5
[M+H-H2O]+	250.023140	151.3
[M+HCOO]-	312.024081	169.9
[M+CH3COO]-	326.039731	192.9
[M+Na-2H]-	288.000546	158.0
[M]+	267.02533142	167.4
[M]-	267.02642858	167.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe