CID 479452

3-sulfonylundecanoic acid

Structural Information

Molecular Formula

C₁₀H₂₀O₄S

SMILES

CCCCCCCCS(=O)(=O)CC(=O)O

InChI

InChI=1S/C10H20O4S/c1-2-3-4-5-6-7-8-15(13,14)9-10(11)12/h2-9H2,1H3,(H,11,12)

InChIKey

UVRFGGUGGJXONU-UHFFFAOYSA-N

Compound name

2-octylsulfonylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 236.10823 Da
Monoisotopic Mass: 2.6
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]+	237.11551	153.8
[M+Na]+	259.09745	159.4
[M-H]-	235.10095	152.2
[M+NH4]+	254.14205	171.2
[M+K]+	275.07139	156.9
[M+H-H2O]+	219.10549	148.6
[M+HCOO]-	281.10643	168.3
[M+CH3COO]-	295.12208	186.9
[M+Na-2H]-	257.08290	154.7
[M]+	236.10768	159.2
[M]-	236.10878	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe