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
2
Annotation Hits

0
References

2
Patents

252.05687 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.064146 153.7
[M+Na]+ 275.046088 161.0
[M-H]- 251.049594 158.3
[M+NH4]+ 270.090693 173.2
[M+K]+ 291.020028 158.9
[M+H-H2O]+ 235.054130 147.9
[M+HCOO]- 297.055071 172.1
[M+CH3COO]- 311.070721 196.7
[M+Na-2H]- 273.031536 154.3
[M]+ 252.05632142 155.6
[M]- 252.05741858 155.6
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.