CID 19013195

Schembl22438

Structural Information

Molecular Formula

C₆H₁₀O₅S

SMILES

CC(OC(=O)C(=C)C)S(=O)(=O)O

InChI

InChI=1S/C6H10O5S/c1-4(2)6(7)11-5(3)12(8,9)10/h5H,1H2,2-3H3,(H,8,9,10)

InChIKey

DDFZXEVRGBYWSN-UHFFFAOYSA-N

Compound name

1-(2-methylprop-2-enoyloxy)ethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5104
Patents: 194.02489 Da
Monoisotopic Mass: 0.9
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	136.7
[M+Na]+	217.014108	143.7
[M-H]-	193.017614	136.0
[M+NH4]+	212.058713	155.6
[M+K]+	232.988048	143.1
[M+H-H2O]+	177.022150	132.4
[M+HCOO]-	239.023091	150.9
[M+CH3COO]-	253.038741	177.2
[M+Na-2H]-	214.999556	137.7
[M]+	194.02434142	140.1
[M]-	194.02543858	140.1

Literature stripe

literature stripe

Patent stripe

patents stripe