CID 114771963

257634-42-7

Structural Information

Molecular Formula

C₁₂H₂₂BrNO₃

SMILES

CC(C)(C)OC(=O)N1CCC(CC1)(CBr)OC

InChI

InChI=1S/C12H22BrNO3/c1-11(2,3)17-10(15)14-7-5-12(9-13,16-4)6-8-14/h5-9H2,1-4H3

InChIKey

KGBDROCSQOGBHF-UHFFFAOYSA-N

Compound name

tert-butyl 4-(bromomethyl)-4-methoxypiperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 307.0783 Da
Monoisotopic Mass: 2.1
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]+	308.08558	163.3
[M+Na]+	330.06752	172.0
[M-H]-	306.07102	167.5
[M+NH4]+	325.11212	182.8
[M+K]+	346.04146	162.8
[M+H-H2O]+	290.07556	163.9
[M+HCOO]-	352.07650	177.5
[M+CH3COO]-	366.09215	198.6
[M+Na-2H]-	328.05297	168.4
[M]+	307.07775	182.3
[M]-	307.07885	182.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe