CID 548394

56282-36-1

Structural Information

Molecular Formula

C₆H₁₄O₃S

SMILES

C(COCCOCCS)O

InChI

InChI=1S/C6H14O3S/c7-1-2-8-3-4-9-5-6-10/h7,10H,1-6H2

InChIKey

KXSLUQUKENLMJW-UHFFFAOYSA-N

Compound name

2-[2-(2-sulfanylethoxy)ethoxy]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 63
Patents: 166.06636 Da
Monoisotopic Mass: -0.6
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]+	167.07364	134.5
[M+Na]+	189.05558	141.1
[M-H]-	165.05908	133.4
[M+NH4]+	184.10018	155.0
[M+K]+	205.02952	140.2
[M+H-H2O]+	149.06362	129.5
[M+HCOO]-	211.06456	152.1
[M+CH3COO]-	225.08021	174.3
[M+Na-2H]-	187.04103	137.6
[M]+	166.06581	140.3
[M]-	166.06691	140.3

Literature stripe

literature stripe

Patent stripe

patents stripe