CID 59358

Tifurac

Structural Information

Molecular Formula

C₁₈H₁₄O₄S

SMILES

CSC1=CC=C(C=C1)C(=O)C2=C3C(=CC(=C2)CC(=O)O)C=CO3

InChI

InChI=1S/C18H14O4S/c1-23-14-4-2-12(3-5-14)17(21)15-9-11(10-16(19)20)8-13-6-7-22-18(13)15/h2-9H,10H2,1H3,(H,19,20)

InChIKey

WNYGTKAHASSKJM-UHFFFAOYSA-N

Compound name

2-[7-(4-methylsulfanylbenzoyl)-1-benzofuran-5-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 355
Patents: 326.06128 Da
Monoisotopic Mass: 3.6
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]+	327.068556	174.2
[M+Na]+	349.050498	183.7
[M-H]-	325.054004	182.3
[M+NH4]+	344.095103	189.8
[M+K]+	365.024438	180.0
[M+H-H2O]+	309.058540	168.1
[M+HCOO]-	371.059481	191.1
[M+CH3COO]-	385.075131	204.4
[M+Na-2H]-	347.035946	175.2
[M]+	326.06073142	181.2
[M]-	326.06182858	181.2

Literature stripe

literature stripe

Patent stripe

patents stripe