CID 176472548

4-(octyldisulfanyl)butanoic acid

Structural Information

Molecular Formula

C₁₂H₂₄O₂S₂

SMILES

CCCCCCCCSSCCCC(=O)O

InChI

InChI=1S/C12H24O2S2/c1-2-3-4-5-6-7-10-15-16-11-8-9-12(13)14/h2-11H2,1H3,(H,13,14)

InChIKey

LFABRWYSJLWWLR-UHFFFAOYSA-N

Compound name

4-(octyldisulfanyl)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 264.12177 Da
Monoisotopic Mass: 4.2
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]+	265.129046	160.8
[M+Na]+	287.110988	164.6
[M-H]-	263.114494	158.2
[M+NH4]+	282.155593	177.2
[M+K]+	303.084928	159.9
[M+H-H2O]+	247.119030	154.6
[M+HCOO]-	309.119971	169.4
[M+CH3COO]-	323.135621	194.8
[M+Na-2H]-	285.096436	157.7
[M]+	264.12122142	166.5
[M]-	264.12231858	166.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.