CID 21912701

301221-63-6

Structural Information

Molecular Formula

C₁₂H₂₀BrNO₃

SMILES

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

InChI

InChI=1S/C12H20BrNO3/c1-12(2,3)17-11(16)14-6-4-9(5-7-14)10(13)8-15/h8-10H,4-7H2,1-3H3

InChIKey

PEMBPKBSSGOIRP-UHFFFAOYSA-N

Compound name

tert-butyl 4-(1-bromo-2-oxoethyl)piperidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 63
Patents: 305.06265 Da
Monoisotopic Mass: 2.2
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]+	306.06993	163.9
[M+Na]+	328.05187	171.8
[M-H]-	304.05537	167.9
[M+NH4]+	323.09647	181.4
[M+K]+	344.02581	162.1
[M+H-H2O]+	288.05991	163.5
[M+HCOO]-	350.06085	177.3
[M+CH3COO]-	364.07650	199.0
[M+Na-2H]-	326.03732	166.6
[M]+	305.06210	181.2
[M]-	305.06320	181.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe