CID 4358267

2-(hexadecylsulfinyl)-ethanol

Structural Information

Molecular Formula

C₁₈H₃₈O₂S

SMILES

CCCCCCCCCCCCCCCCS(=O)CCO

InChI

InChI=1S/C18H38O2S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-21(20)18-16-19/h19H,2-18H2,1H3

InChIKey

KTTREPDTUQWRAK-UHFFFAOYSA-N

Compound name

2-hexadecylsulfinylethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 318.25925 Da
Monoisotopic Mass: 6.3
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]+	319.26653	183.8
[M+Na]+	341.24847	185.3
[M-H]-	317.25197	180.4
[M+NH4]+	336.29307	198.1
[M+K]+	357.22241	180.7
[M+H-H2O]+	301.25651	176.7
[M+HCOO]-	363.25745	196.3
[M+CH3COO]-	377.27310	208.1
[M+Na-2H]-	339.23392	179.7
[M]+	318.25870	191.2
[M]-	318.25980	191.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe