CID 80512

6291-88-9

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: 74
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]+	211.02708	144.0
[M+Na]+	233.00902	149.9
[M+NH4]+	228.05362	147.8
[M+K]+	248.98296	147.3
[M-H]-	209.01252	138.4
[M+Na-2H]-	230.99447	142.9
[M]+	210.01925	143.0
[M]-	210.02035	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe