CID 131769993

Suprofen s-oxide

Structural Information

Molecular Formula

C₁₄H₁₂O₄S

SMILES

CC(C1=CC=C(C=C1)C(=O)C2=CC=CS2=O)C(=O)O

InChI

InChI=1S/C14H12O4S/c1-9(14(16)17)10-4-6-11(7-5-10)13(15)12-3-2-8-19(12)18/h2-9H,1H3,(H,16,17)

InChIKey

BBVYLLCHKPXDCK-UHFFFAOYSA-N

Compound name

2-[4-(1-oxothiophene-2-carbonyl)phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 276.04562 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]+	277.052896	161.0
[M+Na]+	299.034838	168.7
[M-H]-	275.038344	167.2
[M+NH4]+	294.079443	178.4
[M+K]+	315.008778	165.3
[M+H-H2O]+	259.042880	155.0
[M+HCOO]-	321.043821	177.8
[M+CH3COO]-	335.059471	193.8
[M+Na-2H]-	297.020286	158.7
[M]+	276.04507142	164.0
[M]-	276.04616858	164.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.