CID 8106

1-hexanethiol

Structural Information

Molecular Formula

C₆H₁₄S

SMILES

CCCCCCS

InChI

InChI=1S/C6H14S/c1-2-3-4-5-6-7/h7H,2-6H2,1H3

InChIKey

PMBXCGGQNSVESQ-UHFFFAOYSA-N

Compound name

hexane-1-thiol

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 66
References: 43674
Patents: 118.08162 Da
Monoisotopic Mass: 3.3
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]+	119.08890	125.1
[M+Na]+	141.07084	136.0
[M+NH4]+	136.11544	134.8
[M+K]+	157.04478	127.1
[M-H]-	117.07434	126.1
[M+Na-2H]-	139.05629	129.2
[M]+	118.08107	127.4
[M]-	118.08217	127.4

Literature stripe

literature stripe

Patent stripe

patents stripe