CID 21120873

N-acetyl-s-(2,3,4-trichlorophenyl)-l-cysteine

Structural Information

Molecular Formula

C₁₁H₁₀Cl₃NO₃S

SMILES

CC(=O)NC(CSC1=C(C(=C(C=C1)Cl)Cl)Cl)C(=O)O

InChI

InChI=1S/C11H10Cl3NO3S/c1-5(16)15-7(11(17)18)4-19-8-3-2-6(12)9(13)10(8)14/h2-3,7H,4H2,1H3,(H,15,16)(H,17,18)

InChIKey

JFQGMKRTFJWXKJ-UHFFFAOYSA-N

Compound name

2-acetamido-3-(2,3,4-trichlorophenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 340.9447 Da
Monoisotopic Mass: 3.3
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]+	341.951976	163.2
[M+Na]+	363.933918	171.2
[M-H]-	339.937424	164.9
[M+NH4]+	358.978523	178.0
[M+K]+	379.907858	165.2
[M+H-H2O]+	323.941960	161.0
[M+HCOO]-	385.942901	164.9
[M+CH3COO]-	399.958551	206.4
[M+Na-2H]-	361.919366	160.7
[M]+	340.94415142	168.7
[M]-	340.94524858	168.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.