CID 60490

Zileuton

Structural Information

Molecular Formula

C₁₁H₁₂N₂O₂S

SMILES

CC(C1=CC2=CC=CC=C2S1)N(C(=O)N)O

InChI

InChI=1S/C11H12N2O2S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)16-10/h2-7,15H,1H3,(H2,12,14)

InChIKey

MWLSOWXNZPKENC-UHFFFAOYSA-N

Compound name

1-[1-(1-benzothiophen-2-yl)ethyl]-1-hydroxyurea

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 785
References: 30792
Patents: 236.06195 Da
Monoisotopic Mass: 1.6
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]+	237.06923	150.5
[M+Na]+	259.05117	158.1
[M-H]-	235.05467	155.3
[M+NH4]+	254.09577	170.8
[M+K]+	275.02511	155.7
[M+H-H2O]+	219.05921	144.6
[M+HCOO]-	281.06015	170.1
[M+CH3COO]-	295.07580	193.8
[M+Na-2H]-	257.03662	152.5
[M]+	236.06140	152.8
[M]-	236.06250	152.8

Literature stripe

literature stripe

Patent stripe

patents stripe