CID 95526

20640-68-0

Structural Information

Molecular Formula

C₁₁H₁₃NO₃S

SMILES

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

InChI

InChI=1S/C11H13NO3S/c1-8(13)12-10(11(14)15)7-16-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,12,13)(H,14,15)

InChIKey

CICOZWHZVMOPJS-UHFFFAOYSA-N

Compound name

2-acetamido-3-phenylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 186
References: 102
Patents: 239.06161 Da
Monoisotopic Mass: 1.4
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]+	240.06889	153.0
[M+Na]+	262.05083	157.7
[M-H]-	238.05433	154.8
[M+NH4]+	257.09543	169.5
[M+K]+	278.02477	155.0
[M+H-H2O]+	222.05887	146.4
[M+HCOO]-	284.05981	168.9
[M+CH3COO]-	298.07546	189.7
[M+Na-2H]-	260.03628	153.5
[M]+	239.06106	154.0
[M]-	239.06216	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe