CID 95162932

(s)-zileuton (r)-sulfoxide

Structural Information

Molecular Formula
C11H12N2O3S
SMILES
C[C@@H](C1=CC2=CC=CC=C2S1=O)N(C(=O)N)O
InChI
InChI=1S/C11H12N2O3S/c1-7(13(15)11(12)14)10-6-8-4-2-3-5-9(8)17(10)16/h2-7,15H,1H3,(H2,12,14)/t7-,17?/m0/s1
InChIKey
KWEAXQJUQDQMNY-ISJKBYAMSA-N
Compound name
1-hydroxy-1-[(1S)-1-(1-oxo-1-benzothiophen-2-yl)ethyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

252.05687 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.06415 153.5
[M+Na]+ 275.04609 161.6
[M+NH4]+ 270.09069 160.7
[M+K]+ 291.02003 158.1
[M-H]- 251.04959 154.8
[M+Na-2H]- 273.03154 156.6
[M]+ 252.05632 155.0
[M]- 252.05742 155.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.