CID 131288073

Methyl 1-amino-3-(2-bromophenyl)cyclobutane-1-carboxylate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₄BrNO₂

SMILES

COC(=O)C1(CC(C1)C2=CC=CC=C2Br)N

InChI

InChI=1S/C12H14BrNO2/c1-16-11(15)12(14)6-8(7-12)9-4-2-3-5-10(9)13/h2-5,8H,6-7,14H2,1H3

InChIKey

JAIDSAYCGKZZNG-UHFFFAOYSA-N

Compound name

methyl 1-amino-3-(2-bromophenyl)cyclobutane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 283.02078 Da
Monoisotopic Mass: 2.0
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]+	284.028056	149.9
[M+Na]+	306.009998	158.7
[M-H]-	282.013504	158.4
[M+NH4]+	301.054603	164.6
[M+K]+	321.983938	151.1
[M+H-H2O]+	266.018040	144.8
[M+HCOO]-	328.018981	169.1
[M+CH3COO]-	342.034631	200.2
[M+Na-2H]-	303.995446	155.0
[M]+	283.02023142	174.9
[M]-	283.02132858	174.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.