CID 24778468

11-[(mercaptocarbonyl)oxy]undecanoic acid

Structural Information

Molecular Formula

C₁₂H₂₂O₄S

SMILES

C(CCCCCOC(=O)S)CCCCC(=O)O

InChI

InChI=1S/C12H22O4S/c13-11(14)9-7-5-3-1-2-4-6-8-10-16-12(15)17/h1-10H2,(H,13,14)(H,15,17)

InChIKey

XSZQJZYGKSSUAF-UHFFFAOYSA-N

Compound name

11-sulfanylcarbonyloxyundecanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 262.12387 Da
Monoisotopic Mass: 4.0
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]+	263.13115	163.1
[M+Na]+	285.11309	167.0
[M-H]-	261.11659	160.9
[M+NH4]+	280.15769	179.3
[M+K]+	301.08703	164.8
[M+H-H2O]+	245.12113	156.9
[M+HCOO]-	307.12207	177.2
[M+CH3COO]-	321.13772	193.4
[M+Na-2H]-	283.09854	161.0
[M]+	262.12332	169.7
[M]-	262.12442	169.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.