CID 121338492

Schembl17753911

Structural Information

Molecular Formula

C₆H₁₂O₅S

SMILES

CCCC(=O)OCCS(=O)(=O)O

InChI

InChI=1S/C6H12O5S/c1-2-3-6(7)11-4-5-12(8,9)10/h2-5H2,1H3,(H,8,9,10)

InChIKey

VICMMFBGUNMIOI-UHFFFAOYSA-N

Compound name

2-butanoyloxyethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 196.04054 Da
Monoisotopic Mass: -0.2
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]+	197.047816	139.0
[M+Na]+	219.029758	146.3
[M-H]-	195.033264	138.1
[M+NH4]+	214.074363	158.0
[M+K]+	235.003698	145.2
[M+H-H2O]+	179.037800	134.4
[M+HCOO]-	241.038741	155.0
[M+CH3COO]-	255.054391	176.3
[M+Na-2H]-	217.015206	142.0
[M]+	196.03999142	144.4
[M]-	196.04108858	144.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe