CID 117452

Einecs 246-895-3

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

2
Annotation Hits: 0
References: 67
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]+	259.24541	169.3
[M+Na]+	281.22735	172.9
[M-H]-	257.23085	168.3
[M+NH4]+	276.27195	187.3
[M+K]+	297.20129	169.5
[M+H-H2O]+	241.23539	163.4
[M+HCOO]-	303.23633	182.9
[M+CH3COO]-	317.25198	201.1
[M+Na-2H]-	279.21280	168.3
[M]+	258.23758	175.9
[M]-	258.23868	175.9

Literature stripe

literature stripe

Patent stripe

patents stripe