CID 9973893

5-hydroxy vioxx

Structural Information

Molecular Formula
C17H14O5S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C2=C(C(=O)OC2O)C3=CC=CC=C3
InChI
InChI=1S/C17H14O5S/c1-23(20,21)13-9-7-12(8-10-13)15-14(16(18)22-17(15)19)11-5-3-2-4-6-11/h2-10,17,19H,1H3
InChIKey
NCBVUSNBLYMFPP-UHFFFAOYSA-N
Compound name
2-hydroxy-3-(4-methylsulfonylphenyl)-4-phenyl-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

39
Patents

330.05618 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.06346 173.2
[M+Na]+ 353.04540 186.6
[M+NH4]+ 348.09000 180.1
[M+K]+ 369.01934 181.2
[M-H]- 329.04890 178.3
[M+Na-2H]- 351.03085 180.3
[M]+ 330.05563 177.1
[M]- 330.05673 177.1
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