CID 65940

Linotroban

Structural Information

Molecular Formula

C₁₄H₁₅NO₅S₂

SMILES

C1=CC=C(C=C1)S(=O)(=O)NCCC2=CC=C(S2)OCC(=O)O

InChI

InChI=1S/C14H15NO5S2/c16-13(17)10-20-14-7-6-11(21-14)8-9-15-22(18,19)12-4-2-1-3-5-12/h1-7,15H,8-10H2,(H,16,17)

InChIKey

ISSKMEQROMFEHL-UHFFFAOYSA-N

Compound name

2-[5-[2-(benzenesulfonamido)ethyl]thiophen-2-yl]oxyacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 425
Patents: 341.03915 Da
Monoisotopic Mass: 2.5
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]+	342.04643	175.1
[M+Na]+	364.02837	182.9
[M+NH4]+	359.07297	180.8
[M+K]+	380.00231	176.9
[M-H]-	340.03187	176.1
[M+Na-2H]-	362.01382	179.3
[M]+	341.03860	177.1
[M]-	341.03970	177.1

Literature stripe

literature stripe

Patent stripe

patents stripe