CID 228533

5456-51-9

Structural Information

Molecular Formula
C16H14O6S
SMILES
CC(=O)OC1=CC=C(C=C1)S(=O)(=O)C2=CC=C(C=C2)OC(=O)C
InChI
InChI=1S/C16H14O6S/c1-11(17)21-13-3-7-15(8-4-13)23(19,20)16-9-5-14(6-10-16)22-12(2)18/h3-10H,1-2H3
InChIKey
UVSACKAENHNCEZ-UHFFFAOYSA-N
Compound name
[4-(4-acetyloxyphenyl)sulfonylphenyl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

10
References

93
Patents

334.05112 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.05840 172.5
[M+Na]+ 357.04034 180.2
[M-H]- 333.04384 179.7
[M+NH4]+ 352.08494 186.3
[M+K]+ 373.01428 177.8
[M+H-H2O]+ 317.04838 165.0
[M+HCOO]- 379.04932 189.5
[M+CH3COO]- 393.06497 204.1
[M+Na-2H]- 355.02579 174.6
[M]+ 334.05057 179.2
[M]- 334.05167 179.2
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

No patent data available for this compound.