CID 8144

1-octanethiol

Structural Information

Molecular Formula

C₈H₁₈S

SMILES

CCCCCCCCS

InChI

InChI=1S/C8H18S/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

InChIKey

KZCOBXFFBQJQHH-UHFFFAOYSA-N

Compound name

octane-1-thiol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 106
References: 58506
Patents: 146.11292 Da
Monoisotopic Mass: 4.4
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]+	147.12020	132.8
[M+Na]+	169.10214	139.3
[M-H]-	145.10564	133.0
[M+NH4]+	164.14674	155.1
[M+K]+	185.07608	137.7
[M+H-H2O]+	129.11018	127.9
[M+HCOO]-	191.11112	150.5
[M+CH3COO]-	205.12677	177.4
[M+Na-2H]-	167.08759	135.2
[M]+	146.11237	136.9
[M]-	146.11347	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe