CID 68142792

Schembl11852977

Structural Information

Molecular Formula

C₁₈H₃₄O₂S

SMILES

CCCCCCC1CCC(S1)CCCCCCCC(=O)O

InChI

InChI=1S/C18H34O2S/c1-2-3-4-8-11-16-14-15-17(21-16)12-9-6-5-7-10-13-18(19)20/h16-17H,2-15H2,1H3,(H,19,20)

InChIKey

OTXDYBDPTPCMFR-UHFFFAOYSA-N

Compound name

8-(5-hexylthiolan-2-yl)octanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 314.22797 Da
Monoisotopic Mass: 6.6
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]+	315.23525	182.9
[M+Na]+	337.21719	184.9
[M-H]-	313.22069	183.0
[M+NH4]+	332.26179	199.1
[M+K]+	353.19113	180.5
[M+H-H2O]+	297.22523	176.3
[M+HCOO]-	359.22617	195.1
[M+CH3COO]-	373.24182	205.3
[M+Na-2H]-	335.20264	176.8
[M]+	314.22742	186.3
[M]-	314.22852	186.3

Literature stripe

literature stripe

Patent stripe

patents stripe