CID 61934027

2-amino-3-[(4-bromophenyl)sulfanyl]-2-methylpropanoic acid

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂S

SMILES

CC(CSC1=CC=C(C=C1)Br)(C(=O)O)N

InChI

InChI=1S/C10H12BrNO2S/c1-10(12,9(13)14)6-15-8-4-2-7(11)3-5-8/h2-5H,6,12H2,1H3,(H,13,14)

InChIKey

KAKMZOVVSHZPEN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 288.9772 Da
Monoisotopic Mass: -0.3
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]+	289.984476	149.7
[M+Na]+	311.966418	159.8
[M-H]-	287.969924	154.1
[M+NH4]+	307.011023	168.3
[M+K]+	327.940358	146.9
[M+H-H2O]+	271.974460	149.4
[M+HCOO]-	333.975401	163.4
[M+CH3COO]-	347.991051	194.9
[M+Na-2H]-	309.951866	153.7
[M]+	288.97665142	168.3
[M]-	288.97774858	168.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.