CID 71756111

1318758-58-5

Structural Information

Molecular Formula

C₆H₁₀O₄S

SMILES

C1CCS(=O)(=O)C(C1)C(=O)O

InChI

InChI=1S/C6H10O4S/c7-6(8)5-3-1-2-4-11(5,9)10/h5H,1-4H2,(H,7,8)

InChIKey

AEIPFFMFODEYLP-UHFFFAOYSA-N

Compound name

1,1-dioxothiane-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 178.02998 Da
Monoisotopic Mass: 0.6
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]+	179.037256	132.3
[M+Na]+	201.019198	139.4
[M-H]-	177.022704	134.5
[M+NH4]+	196.063803	153.8
[M+K]+	216.993138	138.0
[M+H-H2O]+	161.027240	128.4
[M+HCOO]-	223.028181	147.0
[M+CH3COO]-	237.043831	171.9
[M+Na-2H]-	199.004646	135.3
[M]+	178.02943142	131.1
[M]-	178.03052858	131.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe