CID 80512

Propionic acid, 3,3'-sulfonyldi-

Structural Information

Molecular Formula

C₆H₁₀O₆S

SMILES

C(CS(=O)(=O)CCC(=O)O)C(=O)O

InChI

InChI=1S/C6H10O6S/c7-5(8)1-3-13(11,12)4-2-6(9)10/h1-4H2,(H,7,8)(H,9,10)

InChIKey

FBFBNGJZFXSFFY-UHFFFAOYSA-N

Compound name

3-(2-carboxyethylsulfonyl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 122
Patents: 210.0198 Da
Monoisotopic Mass: -1.4
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]+	211.027076	140.6
[M+Na]+	233.009018	147.0
[M-H]-	209.012524	138.1
[M+NH4]+	228.053623	157.9
[M+K]+	248.982958	145.5
[M+H-H2O]+	193.017060	136.0
[M+HCOO]-	255.018001	154.4
[M+CH3COO]-	269.033651	176.6
[M+Na-2H]-	230.994466	142.3
[M]+	210.01925142	144.2
[M]-	210.02034858	144.2

Literature stripe

literature stripe

Patent stripe

patents stripe