CID 106723

1-methyl 2-sulfooctanoate

Structural Information

Molecular Formula

C₉H₁₈O₅S

SMILES

CCCCCCC(C(=O)OC)S(=O)(=O)O

InChI

InChI=1S/C9H18O5S/c1-3-4-5-6-7-8(9(10)14-2)15(11,12)13/h8H,3-7H2,1-2H3,(H,11,12,13)

InChIKey

WKYWCZMWVIFSDE-UHFFFAOYSA-N

Compound name

1-methoxy-1-oxooctane-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2
Patents: 238.0875 Da
Monoisotopic Mass: 1.9
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]+	239.094776	152.2
[M+Na]+	261.076718	157.9
[M-H]-	237.080224	150.8
[M+NH4]+	256.121323	169.5
[M+K]+	277.050658	156.7
[M+H-H2O]+	221.084760	147.1
[M+HCOO]-	283.085701	166.2
[M+CH3COO]-	297.101351	186.1
[M+Na-2H]-	259.062166	152.7
[M]+	238.08695142	158.0
[M]-	238.08804858	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe