CID 43726009

Methyl 2-{[(2-bromophenyl)methyl]amino}-2-methylpropanoate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₆BrNO₂

SMILES

CC(C)(C(=O)OC)NCC1=CC=CC=C1Br

InChI

InChI=1S/C12H16BrNO2/c1-12(2,11(15)16-3)14-8-9-6-4-5-7-10(9)13/h4-7,14H,8H2,1-3H3

InChIKey

CKTAFYPHOFBMFD-UHFFFAOYSA-N

Compound name

methyl 2-[(2-bromophenyl)methylamino]-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 285.03644 Da
Monoisotopic Mass: 2.5
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]+	286.043716	158.1
[M+Na]+	308.025658	167.7
[M-H]-	284.029164	164.1
[M+NH4]+	303.070263	177.4
[M+K]+	323.999598	156.9
[M+H-H2O]+	268.033700	157.3
[M+HCOO]-	330.034641	178.1
[M+CH3COO]-	344.050291	199.4
[M+Na-2H]-	306.011106	164.5
[M]+	285.03589142	178.0
[M]-	285.03698858	178.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.