CID 59913

Tibenelast

Structural Information

Molecular Formula

C₁₃H₁₄O₄S

SMILES

CCOC1=C(C=C2C(=C1)C=C(S2)C(=O)O)OCC

InChI

InChI=1S/C13H14O4S/c1-3-16-9-5-8-6-12(13(14)15)18-11(8)7-10(9)17-4-2/h5-7H,3-4H2,1-2H3,(H,14,15)

InChIKey

PDUXMHXBBXXJFQ-UHFFFAOYSA-N

Compound name

5,6-diethoxy-1-benzothiophene-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 5
References: 1380
Patents: 266.06128 Da
Monoisotopic Mass: 3.5
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]+	267.068556	157.1
[M+Na]+	289.050498	167.2
[M-H]-	265.054004	161.4
[M+NH4]+	284.095103	177.0
[M+K]+	305.024438	164.0
[M+H-H2O]+	249.058540	152.0
[M+HCOO]-	311.059481	175.8
[M+CH3COO]-	325.075131	193.3
[M+Na-2H]-	287.035946	158.7
[M]+	266.06073142	165.7
[M]-	266.06182858	165.7

Literature stripe

literature stripe

Patent stripe

patents stripe