CID 854501

1,5-dithiacyclooctan-3-ol

Structural Information

Molecular Formula

C₆H₁₂OS₂

SMILES

C1CSCC(CSC1)O

InChI

InChI=1S/C6H12OS2/c7-6-4-8-2-1-3-9-5-6/h6-7H,1-5H2

InChIKey

WUMSAPPXLGVSSD-UHFFFAOYSA-N

Compound name

1,5-dithiocan-3-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 82
Patents: 164.03296 Da
Monoisotopic Mass: 1.0
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]+	165.04024	128.0
[M+Na]+	187.02218	131.2
[M+NH4]+	182.06678	131.5
[M+K]+	202.99612	130.5
[M-H]-	163.02568	129.0
[M+Na-2H]-	185.00763	131.7
[M]+	164.03241	128.9
[M]-	164.03351	128.9

Literature stripe

literature stripe

Patent stripe

patents stripe