CID 2776275

Benzyl 4-bromotetrahydro-1(2h)-pyridinecarboxylate

Structural Information

Molecular Formula

C₁₃H₁₆BrNO₂

SMILES

C1CN(CCC1Br)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C13H16BrNO2/c14-12-6-8-15(9-7-12)13(16)17-10-11-4-2-1-3-5-11/h1-5,12H,6-10H2

InChIKey

BFWKSPOSMPKTSV-UHFFFAOYSA-N

Compound name

benzyl 4-bromopiperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 83
Patents: 297.03644 Da
Monoisotopic Mass: 2.9
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]+	298.043716	160.7
[M+Na]+	320.025658	168.6
[M-H]-	296.029164	167.5
[M+NH4]+	315.070263	178.0
[M+K]+	335.999598	158.0
[M+H-H2O]+	280.033700	159.2
[M+HCOO]-	342.034641	177.2
[M+CH3COO]-	356.050291	196.1
[M+Na-2H]-	318.011106	165.3
[M]+	297.03589142	176.3
[M]-	297.03698858	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe