CID 50989094

Methyl 2-(3-bromophenyl)alaninate

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

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

InChI

InChI=1S/C10H12BrNO2/c1-10(12,9(13)14-2)7-4-3-5-8(11)6-7/h3-6H,12H2,1-2H3

InChIKey

SBLKKJBRKIWUQH-UHFFFAOYSA-N

Compound name

methyl 2-amino-2-(3-bromophenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 113
Patents: 257.00513 Da
Monoisotopic Mass: 1.8
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]+	258.012406	149.8
[M+Na]+	279.994348	160.2
[M-H]-	255.997854	155.6
[M+NH4]+	275.038953	169.8
[M+K]+	295.968288	149.5
[M+H-H2O]+	240.002390	149.4
[M+HCOO]-	302.003331	169.8
[M+CH3COO]-	316.018981	193.1
[M+Na-2H]-	277.979796	156.1
[M]+	257.00458142	168.0
[M]-	257.00567858	168.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe