CID 11777991

2825011-66-1

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

CC(CC1=CC=C(C=C1)Br)(C(=O)OC)N

InChI

InChI=1S/C11H14BrNO2/c1-11(13,10(14)15-2)7-8-3-5-9(12)6-4-8/h3-6H,7,13H2,1-2H3

InChIKey

RQDFMGWOCOAJPF-UHFFFAOYSA-N

Compound name

methyl 2-amino-3-(4-bromophenyl)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.02078 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]+	272.028056	154.4
[M+Na]+	294.009998	164.4
[M-H]-	270.013504	160.1
[M+NH4]+	289.054603	173.9
[M+K]+	309.983938	153.5
[M+H-H2O]+	254.018040	153.8
[M+HCOO]-	316.018981	174.1
[M+CH3COO]-	330.034631	196.0
[M+Na-2H]-	291.995446	160.2
[M]+	271.02023142	173.0
[M]-	271.02132858	173.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.