CID 53536962

1225595-21-0

Structural Information

Molecular Formula

C₁₁H₁₃NO₃S

SMILES

CC(=O)C1=CC(=CC=C1)N2CCCS2(=O)=O

InChI

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

InChIKey

MHESZAMGLKXOGD-UHFFFAOYSA-N

Compound name

1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 239.06161 Da
Monoisotopic Mass: 0.9
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	149.5
[M+Na]+	262.050828	158.8
[M-H]-	238.054334	155.6
[M+NH4]+	257.095433	170.2
[M+K]+	278.024768	155.9
[M+H-H2O]+	222.058870	143.9
[M+HCOO]-	284.059811	166.7
[M+CH3COO]-	298.075461	186.4
[M+Na-2H]-	260.036276	150.7
[M]+	239.06106142	151.3
[M]-	239.06215858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe