CID 110919

6713-03-7

Structural Information

Molecular Formula

C₅H₁₂O₂S

SMILES

CC(CSCCO)O

InChI

InChI=1S/C5H12O2S/c1-5(7)4-8-3-2-6/h5-7H,2-4H2,1H3

InChIKey

WNNRUOPGOIGERJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 239
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	128.0
[M+Na]+	159.04502	136.6
[M+NH4]+	154.08962	135.8
[M+K]+	175.01896	130.4
[M-H]-	135.04852	126.6
[M+Na-2H]-	157.03047	129.9
[M]+	136.05525	129.0
[M]-	136.05635	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe