CID 117273724

2-(4,4-dioxo-1,4lambda6-oxathian-2-yl)acetic acid

Structural Information

Molecular Formula

C₆H₁₀O₅S

SMILES

C1CS(=O)(=O)CC(O1)CC(=O)O

InChI

InChI=1S/C6H10O5S/c7-6(8)3-5-4-12(9,10)2-1-11-5/h5H,1-4H2,(H,7,8)

InChIKey

XJBGYYYSARCOPC-UHFFFAOYSA-N

Compound name

2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 194.02489 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]+	195.032166	134.4
[M+Na]+	217.014108	141.4
[M-H]-	193.017614	137.2
[M+NH4]+	212.058713	153.9
[M+K]+	232.988048	141.4
[M+H-H2O]+	177.022150	130.3
[M+HCOO]-	239.023091	148.5
[M+CH3COO]-	253.038741	174.2
[M+Na-2H]-	214.999556	138.7
[M]+	194.02434142	135.2
[M]-	194.02543858	135.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.