CID 16794650

2-[(4-acetamidophenyl)sulfanyl]propanoic acid

Structural Information

Molecular Formula

C₁₁H₁₃NO₃S

SMILES

CC(C(=O)O)SC1=CC=C(C=C1)NC(=O)C

InChI

InChI=1S/C11H13NO3S/c1-7(11(14)15)16-10-5-3-9(4-6-10)12-8(2)13/h3-7H,1-2H3,(H,12,13)(H,14,15)

InChIKey

OLWFGPQNJWSRSA-UHFFFAOYSA-N

Compound name

2-(4-acetamidophenyl)sulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 239.06161 Da
Monoisotopic Mass: 1.6
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]+	240.068886	152.3
[M+Na]+	262.050828	157.9
[M-H]-	238.054334	154.5
[M+NH4]+	257.095433	169.2
[M+K]+	278.024768	155.3
[M+H-H2O]+	222.058870	146.0
[M+HCOO]-	284.059811	168.2
[M+CH3COO]-	298.075461	190.9
[M+Na-2H]-	260.036276	152.2
[M]+	239.06106142	153.7
[M]-	239.06215858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.