CID 40425223

886362-62-5

Structural Information

Molecular Formula

C₁₆H₂₂BrNO₂

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)C2=CC(=CC=C2)Br

InChI

InChI=1S/C16H22BrNO2/c1-16(2,3)20-15(19)18-9-7-12(8-10-18)13-5-4-6-14(17)11-13/h4-6,11-12H,7-10H2,1-3H3

InChIKey

SDAPURUFUOOCTE-UHFFFAOYSA-N

Compound name

tert-butyl 4-(3-bromophenyl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 76
Patents: 339.0834 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]+	340.090676	174.4
[M+Na]+	362.072618	182.4
[M-H]-	338.076124	181.4
[M+NH4]+	357.117223	190.6
[M+K]+	378.046558	171.6
[M+H-H2O]+	322.080660	173.1
[M+HCOO]-	384.081601	188.4
[M+CH3COO]-	398.097251	205.3
[M+Na-2H]-	360.058066	177.6
[M]+	339.08285142	190.8
[M]-	339.08394858	190.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe