CID 82078

7605-30-3

Structural Information

Molecular Formula

C₁₀H₁₂O₄S

SMILES

CCOC(=O)CS(=O)(=O)C1=CC=CC=C1

InChI

InChI=1S/C10H12O4S/c1-2-14-10(11)8-15(12,13)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey

NJBWORPRIRNTLH-UHFFFAOYSA-N

Compound name

ethyl 2-(benzenesulfonyl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 285
Patents: 228.04562 Da
Monoisotopic Mass: 1.4
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]+	229.052896	147.3
[M+Na]+	251.034838	155.1
[M-H]-	227.038344	151.2
[M+NH4]+	246.079443	165.7
[M+K]+	267.008778	153.0
[M+H-H2O]+	211.042880	141.5
[M+HCOO]-	273.043821	165.2
[M+CH3COO]-	287.059471	184.2
[M+Na-2H]-	249.020286	151.5
[M]+	228.04507142	152.2
[M]-	228.04616858	152.2

Literature stripe

literature stripe

Patent stripe

patents stripe