CID 2761586

403661-76-7

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂

SMILES

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

InChI

InChI=1S/C10H12BrNO2/c11-9-4-2-1-3-7(9)5-8(12)6-10(13)14/h1-4,8H,5-6,12H2,(H,13,14)/t8-/m0/s1

InChIKey

GKIOKKDLKBJXIS-QMMMGPOBSA-N

Compound name

(3S)-3-amino-4-(2-bromophenyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
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]+	258.01241	150.5
[M+Na]+	279.99435	159.5
[M-H]-	255.99785	154.6
[M+NH4]+	275.03895	169.5
[M+K]+	295.96829	148.0
[M+H-H2O]+	240.00239	149.6
[M+HCOO]-	302.00333	169.5
[M+CH3COO]-	316.01898	191.9
[M+Na-2H]-	277.97980	154.4
[M]+	257.00458	166.7
[M]-	257.00568	166.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe