CID 94923

Propanoic acid, 3-(hexylthio)-

Structural Information

Molecular Formula

C₉H₁₈O₂S

SMILES

CCCCCCSCCC(=O)O

InChI

InChI=1S/C9H18O2S/c1-2-3-4-5-7-12-8-6-9(10)11/h2-8H2,1H3,(H,10,11)

InChIKey

NKECJPAGCPRNDI-UHFFFAOYSA-N

Compound name

3-hexylsulfanylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 44
Patents: 190.10275 Da
Monoisotopic Mass: 2.7
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]+	191.110026	144.2
[M+Na]+	213.091968	149.7
[M-H]-	189.095474	142.7
[M+NH4]+	208.136573	163.7
[M+K]+	229.065908	147.4
[M+H-H2O]+	173.100010	139.0
[M+HCOO]-	235.100951	159.7
[M+CH3COO]-	249.116601	181.3
[M+Na-2H]-	211.077416	144.6
[M]+	190.10220142	148.3
[M]-	190.10329858	148.3

Literature stripe

literature stripe

Patent stripe

patents stripe