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

literature stripe

Patent stripe

patents stripe