CID 6454874

2-(tert-dodecylthio)ethanol

Structural Information

Molecular Formula

C₁₄H₃₀OS

SMILES

CCCCCCCCCC(C)(C)SCCO

InChI

InChI=1S/C14H30OS/c1-4-5-6-7-8-9-10-11-14(2,3)16-13-12-15/h15H,4-13H2,1-3H3

InChIKey

KPHSPHQXTGVZDP-UHFFFAOYSA-N

Compound name

2-(2-methylundecan-2-ylsulfanyl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 246.20174 Da
Monoisotopic Mass: 5.3
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]+	247.209016	164.4
[M+Na]+	269.190958	168.2
[M-H]-	245.194464	162.1
[M+NH4]+	264.235563	182.0
[M+K]+	285.164898	164.7
[M+H-H2O]+	229.199000	158.8
[M+HCOO]-	291.199941	177.4
[M+CH3COO]-	305.215591	194.8
[M+Na-2H]-	267.176406	164.0
[M]+	246.20119142	169.8
[M]-	246.20228858	169.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe