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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.01393 163.7
[M+Na]+ 332.99587 173.4
[M-H]- 308.99937 171.4
[M+NH4]+ 328.04047 179.8
[M+K]+ 348.96981 168.5
[M+H-H2O]+ 293.00391 157.8
[M+HCOO]- 355.00485 177.3
[M+CH3COO]- 369.02050 198.8
[M+Na-2H]- 330.98132 167.1
[M]+ 310.00610 170.5
[M]- 310.00720 170.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe