CID 77377

2,2'-sulphonylbisethyl diacetate

Structural Information

Molecular Formula

C₈H₁₄O₆S

SMILES

CC(=O)OCCS(=O)(=O)CCOC(=O)C

InChI

InChI=1S/C8H14O6S/c1-7(9)13-3-5-15(11,12)6-4-14-8(2)10/h3-6H2,1-2H3

InChIKey

ZNEZVLKEOCTFHJ-UHFFFAOYSA-N

Compound name

2-(2-acetyloxyethylsulfonyl)ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 56
Patents: 238.05112 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]+	239.05840	148.7
[M+Na]+	261.04034	155.5
[M-H]-	237.04384	149.0
[M+NH4]+	256.08494	166.6
[M+K]+	277.01428	155.3
[M+H-H2O]+	221.04838	143.5
[M+HCOO]-	283.04932	165.1
[M+CH3COO]-	297.06497	186.2
[M+Na-2H]-	259.02579	150.5
[M]+	238.05057	156.8
[M]-	238.05167	156.8

Literature stripe

literature stripe

Patent stripe

patents stripe