CID 163198196

1651180-56-1

Structural Information

Molecular Formula

C₁₃H₁₄BrNO₂

SMILES

C1CN(CC=C1Br)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C13H14BrNO2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-6H,7-10H2

InChIKey

IKOCDPLTLLAFJD-UHFFFAOYSA-N

Compound name

benzyl 4-bromo-3,6-dihydro-2H-pyridine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 295.02078 Da
Monoisotopic Mass: 2.7
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]+	296.028056	158.7
[M+Na]+	318.009998	167.6
[M-H]-	294.013504	165.9
[M+NH4]+	313.054603	176.2
[M+K]+	333.983938	156.9
[M+H-H2O]+	278.018040	157.3
[M+HCOO]-	340.018981	176.6
[M+CH3COO]-	354.034631	195.8
[M+Na-2H]-	315.995446	164.4
[M]+	295.02023142	175.7
[M]-	295.02132858	175.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.