CID 3042010

Brn 2217202

Structural Information

Molecular Formula

C₁₁H₁₂O₅S

SMILES

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

InChI

InChI=1S/C11H12O5S/c1-2-16-11(13)10(12)8-17(14,15)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

InChIKey

XIMPKBQDMYYNBM-UHFFFAOYSA-N

Compound name

ethyl 3-(benzenesulfonyl)-2-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.04056 Da
Monoisotopic Mass: 1.3
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]+	257.047836	153.5
[M+Na]+	279.029778	160.6
[M-H]-	255.033284	157.2
[M+NH4]+	274.074383	170.4
[M+K]+	295.003718	158.8
[M+H-H2O]+	239.037820	147.4
[M+HCOO]-	301.038761	170.4
[M+CH3COO]-	315.054411	189.3
[M+Na-2H]-	277.015226	156.4
[M]+	256.04001142	158.9
[M]-	256.04110858	158.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.