CID 1728713

4-acetylphenyl 4-chlorobenzenesulfonate

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 165.7
[M+Na]+ 332.99587 180.0
[M+NH4]+ 328.04047 173.4
[M+K]+ 348.96981 171.6
[M-H]- 308.99937 168.5
[M+Na-2H]- 330.98132 173.8
[M]+ 310.00610 169.4
[M]- 310.00720 169.4
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