CID 1133363

436087-50-2

Structural Information

Molecular Formula

C₁₁H₁₃NO₃S

SMILES

CC1=CC(=CC=C1)NC(=O)CSCC(=O)O

InChI

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

InChIKey

LNAMMVKVASNLLF-UHFFFAOYSA-N

Compound name

2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 239.06161 Da
Monoisotopic Mass: 2.0
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	152.2
[M+Na]+	262.050828	158.1
[M-H]-	238.054334	154.3
[M+NH4]+	257.095433	169.1
[M+K]+	278.024768	154.9
[M+H-H2O]+	222.058870	145.7
[M+HCOO]-	284.059811	169.1
[M+CH3COO]-	298.075461	190.0
[M+Na-2H]-	260.036276	153.1
[M]+	239.06106142	154.1
[M]-	239.06215858	154.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe