CID 10535490

6-(methylsulfanyl)hexanoic acid

Structural Information

Molecular Formula

C₇H₁₄O₂S

SMILES

CSCCCCCC(=O)O

InChI

InChI=1S/C7H14O2S/c1-10-6-4-2-3-5-7(8)9/h2-6H2,1H3,(H,8,9)

InChIKey

IXKKFBLONLRKMR-UHFFFAOYSA-N

Compound name

6-methylsulfanylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 162.07146 Da
Monoisotopic Mass: 0.9
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]+	163.078736	135.4
[M+Na]+	185.060678	141.6
[M-H]-	161.064184	134.2
[M+NH4]+	180.105283	155.9
[M+K]+	201.034618	139.9
[M+H-H2O]+	145.068720	130.5
[M+HCOO]-	207.069661	151.4
[M+CH3COO]-	221.085311	175.3
[M+Na-2H]-	183.046126	136.7
[M]+	162.07091142	138.7
[M]-	162.07200858	138.7

Literature stripe

literature stripe

Patent stripe

patents stripe