CID 2761590

(s)-3-amino-4-(4-bromophenyl)butanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

C1=CC(=CC=C1C[C@@H](CC(=O)O)N)Br

InChI

InChI=1S/C10H12BrNO2/c11-8-3-1-7(2-4-8)5-9(12)6-10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

InChIKey

DAUFDZAPQZNOGC-VIFPVBQESA-N

Compound name

(3S)-3-amino-4-(4-bromophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 311
Patents: 257.00513 Da
Monoisotopic Mass: -0.8
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	150.5
[M+Na]+	279.994348	159.5
[M-H]-	255.997854	154.6
[M+NH4]+	275.038953	169.5
[M+K]+	295.968288	148.0
[M+H-H2O]+	240.002390	149.6
[M+HCOO]-	302.003331	169.5
[M+CH3COO]-	316.018981	191.9
[M+Na-2H]-	277.979796	154.4
[M]+	257.00458142	166.7
[M]-	257.00567858	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe