CID 155170

Chebi:58257

Structural Information

Molecular Formula

C₉H₁₀BrNO₂S

SMILES

C1=CC(=CC=C1SC[C@@H](C(=O)O)N)Br

InChI

InChI=1S/C9H10BrNO2S/c10-6-1-3-7(4-2-6)14-5-8(11)9(12)13/h1-4,8H,5,11H2,(H,12,13)/t8-/m0/s1

InChIKey

JULKRQGCYVMHSB-QMMMGPOBSA-N

Compound name

(2R)-2-amino-3-(4-bromophenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.96155 Da
Monoisotopic Mass: -0.5
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]+	275.96883	144.6
[M+Na]+	297.95077	154.4
[M-H]-	273.95427	148.9
[M+NH4]+	292.99537	163.5
[M+K]+	313.92471	141.8
[M+H-H2O]+	257.95881	143.9
[M+HCOO]-	319.95975	159.0
[M+CH3COO]-	333.97540	192.6
[M+Na-2H]-	295.93622	147.3
[M]+	274.96100	162.7
[M]-	274.96210	162.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.