CID 8851

Tert-octanethiol

Structural Information

Molecular Formula

C₈H₁₈S

SMILES

CC(C)(C)CC(C)(C)S

InChI

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

InChIKey

QZLAEIZEPJAELS-UHFFFAOYSA-N

Compound name

2,4,4-trimethylpentane-2-thiol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 2199
Patents: 146.11292 Da
Monoisotopic Mass: 3.2
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	137.9
[M+Na]+	169.10214	147.9
[M+NH4]+	164.14674	146.9
[M+K]+	185.07608	140.8
[M-H]-	145.10564	137.6
[M+Na-2H]-	167.08759	141.2
[M]+	146.11237	139.9
[M]-	146.11347	139.9

Literature stripe

literature stripe

Patent stripe

patents stripe