CID 53443610

3-amino-3-(4-bromophenyl)-2-methylpropanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

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

InChI

InChI=1S/C10H12BrNO2/c1-6(10(13)14)9(12)7-2-4-8(11)5-3-7/h2-6,9H,12H2,1H3,(H,13,14)

InChIKey

DPLIYTVAFMAJQN-UHFFFAOYSA-N

Compound name

3-amino-3-(4-bromophenyl)-2-methylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 257.00513 Da
Monoisotopic Mass: -0.7
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	151.0
[M+Na]+	279.994348	159.8
[M-H]-	255.997854	155.2
[M+NH4]+	275.038953	169.9
[M+K]+	295.968288	148.7
[M+H-H2O]+	240.002390	150.1
[M+HCOO]-	302.003331	169.0
[M+CH3COO]-	316.018981	192.8
[M+Na-2H]-	277.979796	153.6
[M]+	257.00458142	166.6
[M]-	257.00567858	166.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe