CID 18145

2-octanethiol

Structural Information

Molecular Formula

C₈H₁₈S

SMILES

CCCCCCC(C)S

InChI

InChI=1S/C8H18S/c1-3-4-5-6-7-8(2)9/h8-9H,3-7H2,1-2H3

InChIKey

BZXFEMZFRLXGCY-UHFFFAOYSA-N

Compound name

octane-2-thiol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 826
Patents: 146.11292 Da
Monoisotopic Mass: 3.9
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]+	147.120196	133.4
[M+Na]+	169.102138	139.6
[M-H]-	145.105644	133.7
[M+NH4]+	164.146743	155.6
[M+K]+	185.076078	138.4
[M+H-H2O]+	129.110180	128.5
[M+HCOO]-	191.111121	150.0
[M+CH3COO]-	205.126771	178.2
[M+Na-2H]-	167.087586	134.6
[M]+	146.11237142	136.8
[M]-	146.11346858	136.8

Literature stripe

literature stripe

Patent stripe

patents stripe