CID 12794270

Cyclooctanethiol

Structural Information

Molecular Formula

C₈H₁₆S

SMILES

C1CCCC(CCC1)S

InChI

InChI=1S/C8H16S/c9-8-6-4-2-1-3-5-7-8/h8-9H,1-7H2

InChIKey

ZOCDYAFYDIXKLG-UHFFFAOYSA-N

Compound name

cyclooctanethiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2223
Patents: 144.09727 Da
Monoisotopic Mass: 2.6
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]+	145.104546	139.3
[M+Na]+	167.086488	143.5
[M-H]-	143.089994	141.1
[M+NH4]+	162.131093	149.3
[M+K]+	183.060428	144.0
[M+H-H2O]+	127.094530	136.2
[M+HCOO]-	189.095471	146.3
[M+CH3COO]-	203.111121	218.0
[M+Na-2H]-	165.071936	139.1
[M]+	144.09672142	137.8
[M]-	144.09781858	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe