CID 76102

2850-19-3

Structural Information

Molecular Formula

C₁₁H₁₄O₄S

SMILES

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

InChI

InChI=1S/C11H14O4S/c1-3-15-11(12)8-16(13,14)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3

InChIKey

VDXYJUBMHZEPOQ-UHFFFAOYSA-N

Compound name

ethyl 2-(4-methylphenyl)sulfonylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 105
Patents: 242.06128 Da
Monoisotopic Mass: 1.8
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]+	243.068556	150.8
[M+Na]+	265.050498	159.0
[M-H]-	241.054004	154.8
[M+NH4]+	260.095103	168.9
[M+K]+	281.024438	156.7
[M+H-H2O]+	225.058540	145.0
[M+HCOO]-	287.059481	168.3
[M+CH3COO]-	301.075131	188.4
[M+Na-2H]-	263.035946	153.9
[M]+	242.06073142	156.5
[M]-	242.06182858	156.5

Literature stripe

literature stripe

Patent stripe

patents stripe