CID 1728713

4-chloro-benzenesulfonic acid 4-acetyl-phenyl ester

Structural Information

Molecular Formula

C₁₄H₁₁ClO₄S

SMILES

CC(=O)C1=CC=C(C=C1)OS(=O)(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H11ClO4S/c1-10(16)11-2-6-13(7-3-11)19-20(17,18)14-8-4-12(15)5-9-14/h2-9H,1H3

InChIKey

JUIIGTBYTBQUEL-UHFFFAOYSA-N

Compound name

(4-acetylphenyl) 4-chlorobenzenesulfonate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 310.00665 Da
Monoisotopic Mass: 3.4
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]+	311.013926	163.7
[M+Na]+	332.995868	173.4
[M-H]-	308.999374	171.4
[M+NH4]+	328.040473	179.8
[M+K]+	348.969808	168.5
[M+H-H2O]+	293.003910	157.8
[M+HCOO]-	355.004851	177.3
[M+CH3COO]-	369.020501	198.8
[M+Na-2H]-	330.981316	167.1
[M]+	310.00610142	170.5
[M]-	310.00719858	170.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe