CID 159157

2-propenoic acid, 2-methyl-, 3-sulfopropyl ester, potassium salt (1:1)

Structural Information

Molecular Formula

C₇H₁₂O₅S

SMILES

CC(=C)C(=O)OCCCS(=O)(=O)O

InChI

InChI=1S/C7H12O5S/c1-6(2)7(8)12-4-3-5-13(9,10)11/h1,3-5H2,2H3,(H,9,10,11)

InChIKey

KFNGWPXYNSJXOP-UHFFFAOYSA-N

Compound name

3-(2-methylprop-2-enoyloxy)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 41
References: 16514
Patents: 208.04054 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]+	209.04782	145.5
[M+Na]+	231.02976	152.3
[M+NH4]+	226.07436	150.1
[M+K]+	247.00370	148.5
[M-H]-	207.03326	140.9
[M+Na-2H]-	229.01521	145.1
[M]+	208.03999	145.1
[M]-	208.04109	145.1

Literature stripe

literature stripe

Patent stripe

patents stripe