CID 220278

3-[(2-hydroxyethyl)sulfanyl]propan-1-ol

Structural Information

Molecular Formula

C₅H₁₂O₂S

SMILES

C(CO)CSCCO

InChI

InChI=1S/C5H12O2S/c6-2-1-4-8-5-3-7/h6-7H,1-5H2

InChIKey

YJGRQEWXDDCCCV-UHFFFAOYSA-N

Compound name

3-(2-hydroxyethylsulfanyl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 136.0558 Da
Monoisotopic Mass: -0.1
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]+	137.06308	127.5
[M+Na]+	159.04502	136.5
[M+NH4]+	154.08962	135.5
[M+K]+	175.01896	129.5
[M-H]-	135.04852	126.3
[M+Na-2H]-	157.03047	129.7
[M]+	136.05525	128.7
[M]-	136.05635	128.7

Literature stripe

literature stripe

Patent stripe

patents stripe