CID 2776274

159275-17-9

Structural Information

Molecular Formula

C₁₄H₁₈BrNO₂

SMILES

C1CN(CCC1CBr)C(=O)OCC2=CC=CC=C2

InChI

InChI=1S/C14H18BrNO2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2

InChIKey

XJHKDSZGAWXUTB-UHFFFAOYSA-N

Compound name

benzyl 4-(bromomethyl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 160
Patents: 311.0521 Da
Monoisotopic Mass: 3.1
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]+	312.05938	165.2
[M+Na]+	334.04132	172.7
[M-H]-	310.04482	171.8
[M+NH4]+	329.08592	181.9
[M+K]+	350.01526	161.9
[M+H-H2O]+	294.04936	163.5
[M+HCOO]-	356.05030	181.4
[M+CH3COO]-	370.06595	198.9
[M+Na-2H]-	332.02677	169.3
[M]+	311.05155	181.1
[M]-	311.05265	181.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe