CID 5289112

S-(4-bromobenzyl)cysteine

Structural Information

Molecular Formula

C₁₀H₁₂BrNO₂S

SMILES

C1=CC(=CC=C1CSC[C@@H](C(=O)O)N)Br

InChI

InChI=1S/C10H12BrNO2S/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14/h1-4,9H,5-6,12H2,(H,13,14)/t9-/m0/s1

InChIKey

QZGWXEMBSFZEBK-VIFPVBQESA-N

Compound name

(2R)-2-amino-3-[(4-bromophenyl)methylsulfanyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 13
Patents: 288.9772 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]+	289.98448	149.0
[M+Na]+	311.96642	158.4
[M-H]-	287.96992	153.2
[M+NH4]+	307.01102	167.4
[M+K]+	327.94036	145.6
[M+H-H2O]+	271.97446	148.1
[M+HCOO]-	333.97540	163.1
[M+CH3COO]-	347.99105	195.4
[M+Na-2H]-	309.95187	151.2
[M]+	288.97665	167.4
[M]-	288.97775	167.4

Literature stripe

literature stripe

Patent stripe

patents stripe