CID 71629070

Tert-butyl 3-(1-bromoethyl)piperidine-1-carboxylate

Structural Information

Molecular Formula

C₁₂H₂₂BrNO₂

SMILES

CC(C1CCCN(C1)C(=O)OC(C)(C)C)Br

InChI

InChI=1S/C12H22BrNO2/c1-9(13)10-6-5-7-14(8-10)11(15)16-12(2,3)4/h9-10H,5-8H2,1-4H3

InChIKey

ZLFJMPCLHOJWIV-UHFFFAOYSA-N

Compound name

tert-butyl 3-(1-bromoethyl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 291.0834 Da
Monoisotopic Mass: 3.0
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]+	292.090676	163.3
[M+Na]+	314.072618	171.0
[M-H]-	290.076124	167.2
[M+NH4]+	309.117223	181.4
[M+K]+	330.046558	161.4
[M+H-H2O]+	274.080660	163.0
[M+HCOO]-	336.081601	176.3
[M+CH3COO]-	350.097251	197.9
[M+Na-2H]-	312.058066	165.7
[M]+	291.08285142	179.8
[M]-	291.08394858	179.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe