CID 3023713

Schembl10631797

Structural Information

Molecular Formula

C₁₀H₁₈OS

SMILES

CC=CCCC=CCSCCO

InChI

InChI=1S/C10H18OS/c1-2-3-4-5-6-7-9-12-10-8-11/h2-3,6-7,11H,4-5,8-10H2,1H3

InChIKey

FEAIFWLZCMLWTH-UHFFFAOYSA-N

Compound name

2-octa-2,6-dienylsulfanylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 186.10783 Da
Monoisotopic Mass: 2.3
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]+	187.115106	143.8
[M+Na]+	209.097048	149.6
[M-H]-	185.100554	142.2
[M+NH4]+	204.141653	163.7
[M+K]+	225.070988	145.7
[M+H-H2O]+	169.105090	138.7
[M+HCOO]-	231.106031	160.0
[M+CH3COO]-	245.121681	179.3
[M+Na-2H]-	207.082496	144.7
[M]+	186.10728142	146.6
[M]-	186.10837858	146.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe