CID 96654

41891-88-7

Structural Information

Molecular Formula

C₁₂H₂₆OS

SMILES

CCCCCCCCCCSCCO

InChI

InChI=1S/C12H26OS/c1-2-3-4-5-6-7-8-9-11-14-12-10-13/h13H,2-12H2,1H3

InChIKey

MWVYOMQTCFCPHY-UHFFFAOYSA-N

Compound name

2-decylsulfanylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 218.17044 Da
Monoisotopic Mass: 4.7
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]+	219.177716	154.5
[M+Na]+	241.159658	158.7
[M-H]-	217.163164	152.3
[M+NH4]+	236.204263	173.1
[M+K]+	257.133598	155.4
[M+H-H2O]+	201.167700	148.7
[M+HCOO]-	263.168641	169.6
[M+CH3COO]-	277.184291	188.5
[M+Na-2H]-	239.145106	154.4
[M]+	218.16989142	159.6
[M]-	218.17098858	159.6

Literature stripe

literature stripe

Patent stripe

patents stripe