CID 122389

Sodium octyl sulfoacetate

Structural Information

Molecular Formula

C₁₀H₂₀O₅S

SMILES

CCCCCCCCOC(=O)CS(=O)(=O)O

InChI

InChI=1S/C10H20O5S/c1-2-3-4-5-6-7-8-15-10(11)9-16(12,13)14/h2-9H2,1H3,(H,12,13,14)

InChIKey

WEDCZSDXINJDDH-UHFFFAOYSA-N

Compound name

2-octoxy-2-oxoethanesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 32
Patents: 252.10315 Da
Monoisotopic Mass: 2.3
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]+	253.11043	156.9
[M+Na]+	275.09237	162.4
[M-H]-	251.09587	155.2
[M+NH4]+	270.13697	173.6
[M+K]+	291.06631	160.4
[M+H-H2O]+	235.10041	151.5
[M+HCOO]-	297.10135	171.6
[M+CH3COO]-	311.11700	188.3
[M+Na-2H]-	273.07782	158.0
[M]+	252.10260	163.7
[M]-	252.10370	163.7

Literature stripe

literature stripe

Patent stripe

patents stripe