CID 10549

2-(ethylsulfonyl)ethanol

Structural Information

Molecular Formula

C₄H₁₀O₃S

SMILES

CCS(=O)(=O)CCO

InChI

InChI=1S/C4H10O3S/c1-2-8(6,7)4-3-5/h5H,2-4H2,1H3

InChIKey

LJNDRJPZYNGSKZ-UHFFFAOYSA-N

Compound name

2-ethylsulfonylethanol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 300
Patents: 138.03506 Da
Monoisotopic Mass: -0.7
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]+	139.04234	125.2
[M+Na]+	161.02428	133.6
[M-H]-	137.02778	124.8
[M+NH4]+	156.06888	146.9
[M+K]+	176.99822	132.3
[M+H-H2O]+	121.03232	121.3
[M+HCOO]-	183.03326	142.2
[M+CH3COO]-	197.04891	166.9
[M+Na-2H]-	159.00973	129.9
[M]+	138.03451	128.3
[M]-	138.03561	128.3

Literature stripe

literature stripe

Patent stripe

patents stripe