CID 3042011

Brn 2217744

Structural Information

Molecular Formula

C₁₂H₁₄O₅S

SMILES

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

InChI

InChI=1S/C12H14O5S/c1-3-17-12(14)11(13)8-18(15,16)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

InChIKey

WQUGXFUEKQBFMQ-UHFFFAOYSA-N

Compound name

ethyl 3-(4-methylphenyl)sulfonyl-2-oxopropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 270.05618 Da
Monoisotopic Mass: 1.7
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]+	271.06346	159.0
[M+Na]+	293.04540	168.7
[M+NH4]+	288.09000	164.5
[M+K]+	309.01934	163.3
[M-H]-	269.04890	157.8
[M+Na-2H]-	291.03085	162.4
[M]+	270.05563	160.2
[M]-	270.05673	160.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe