CID 117452

Tert-hexadecanethiol

Structural Information

Molecular Formula

C₁₆H₃₄S

SMILES

CC(C)(C)CCCCCCCCCCCCS

InChI

InChI=1S/C16H34S/c1-16(2,3)14-12-10-8-6-4-5-7-9-11-13-15-17/h17H,4-15H2,1-3H3

InChIKey

KZIYAWAYDPPPIU-UHFFFAOYSA-N

Compound name

13,13-dimethyltetradecane-1-thiol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 68
Patents: 258.23813 Da
Monoisotopic Mass: 7.8
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]+	259.245406	169.3
[M+Na]+	281.227348	172.9
[M-H]-	257.230854	168.3
[M+NH4]+	276.271953	187.3
[M+K]+	297.201288	169.5
[M+H-H2O]+	241.235390	163.4
[M+HCOO]-	303.236331	182.9
[M+CH3COO]-	317.251981	201.1
[M+Na-2H]-	279.212796	168.3
[M]+	258.23758142	175.9
[M]-	258.23867858	175.9

Literature stripe

literature stripe

Patent stripe

patents stripe