CID 5447

Thiodiglycol

Structural Information

Molecular Formula

C₄H₁₀O₂S

SMILES

C(CSCCO)O

InChI

InChI=1S/C4H10O2S/c5-1-3-7-4-2-6/h5-6H,1-4H2

InChIKey

YODZTKMDCQEPHD-UHFFFAOYSA-N

Compound name

2-(2-hydroxyethylsulfanyl)ethanol

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 119
References: 70187
Patents: 122.04015 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]+	123.047426	123.1
[M+Na]+	145.029368	130.2
[M-H]-	121.032874	120.9
[M+NH4]+	140.073973	144.7
[M+K]+	161.003308	128.4
[M+H-H2O]+	105.037410	118.9
[M+HCOO]-	167.038351	139.5
[M+CH3COO]-	181.054001	163.7
[M+Na-2H]-	143.014816	126.6
[M]+	122.03960142	124.7
[M]-	122.04069858	124.7

Literature stripe

literature stripe

Patent stripe

patents stripe