CID 519310

2-hexanethiol

Structural Information

Molecular Formula

C₆H₁₄S

SMILES

CCCCC(C)S

InChI

InChI=1S/C6H14S/c1-3-4-5-6(2)7/h6-7H,3-5H2,1-2H3

InChIKey

ABNPJVOPTXYSQW-UHFFFAOYSA-N

Compound name

hexane-2-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3941
Patents: 118.08162 Da
Monoisotopic Mass: 2.7
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	124.3
[M+Na]+	141.07084	131.4
[M-H]-	117.07434	125.0
[M+NH4]+	136.11544	147.7
[M+K]+	157.04478	130.8
[M+H-H2O]+	101.07888	119.9
[M+HCOO]-	163.07982	141.6
[M+CH3COO]-	177.09547	172.2
[M+Na-2H]-	139.05629	126.6
[M]+	118.08107	127.0
[M]-	118.08217	127.0

Literature stripe

literature stripe

Patent stripe

patents stripe