CID 139597069

Dtxsid601028449

Structural Information

Molecular Formula

C₁₀H₁₁NO₃S

SMILES

CSCNC(=O)C1=CC=CC=C1C(=O)O

InChI

InChI=1S/C10H11NO3S/c1-15-6-11-9(12)7-4-2-3-5-8(7)10(13)14/h2-5H,6H2,1H3,(H,11,12)(H,13,14)

InChIKey

SGWJVILJVBVQPU-UHFFFAOYSA-N

Compound name

2-(methylsulfanylmethylcarbamoyl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 225.04596 Da
Monoisotopic Mass: 1.2
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]+	226.05324	147.7
[M+Na]+	248.03518	154.1
[M-H]-	224.03868	150.0
[M+NH4]+	243.07978	165.2
[M+K]+	264.00912	151.1
[M+H-H2O]+	208.04322	141.5
[M+HCOO]-	270.04416	165.0
[M+CH3COO]-	284.05981	187.0
[M+Na-2H]-	246.02063	149.2
[M]+	225.04541	149.3
[M]-	225.04651	149.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.