CID 3024066

Potassium 3-(allyloxy)propanesulphonate

Structural Information

Molecular Formula

C₆H₁₂O₄S

SMILES

C=CCOCCCS(=O)(=O)O

InChI

InChI=1S/C6H12O4S/c1-2-4-10-5-3-6-11(7,8)9/h2H,1,3-6H2,(H,7,8,9)

InChIKey

XRPAMYMNZKMOLA-UHFFFAOYSA-N

Compound name

3-prop-2-enoxypropane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 66
Patents: 180.04562 Da
Monoisotopic Mass: 0.0
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]+	181.052896	136.1
[M+Na]+	203.034838	143.7
[M-H]-	179.038344	135.1
[M+NH4]+	198.079443	155.8
[M+K]+	219.008778	141.7
[M+H-H2O]+	163.042880	131.6
[M+HCOO]-	225.043821	152.9
[M+CH3COO]-	239.059471	174.0
[M+Na-2H]-	201.020286	140.0
[M]+	180.04507142	140.6
[M]-	180.04616858	140.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe