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

2
Annotation Hits: 7
References: 39
Patents: 330.05618 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	331.06346	173.1
[M+Na]+	353.04540	182.9
[M-H]-	329.04890	183.7
[M+NH4]+	348.09000	187.5
[M+K]+	369.01934	179.4
[M+H-H2O]+	313.05344	166.9
[M+HCOO]-	375.05438	190.1
[M+CH3COO]-	389.07003	201.9
[M+Na-2H]-	351.03085	174.8
[M]+	330.05563	177.4
[M]-	330.05673	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe