CID 100923556

Nimesulide hydroxylated and reduced (m3)

Structural Information

Molecular Formula

C₁₃H₁₄N₂O₄S

SMILES

CS(=O)(=O)NC1=C(C=C(C=C1)N)OC2=CC=C(C=C2)O

InChI

InChI=1S/C13H14N2O4S/c1-20(17,18)15-12-7-2-9(14)8-13(12)19-11-5-3-10(16)4-6-11/h2-8,15-16H,14H2,1H3

InChIKey

HEXWBYWZVPVBSN-UHFFFAOYSA-N

Compound name

N-[4-amino-2-(4-hydroxyphenoxy)phenyl]methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 294.0674 Da
Monoisotopic Mass: 1.7
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]+	295.074676	162.8
[M+Na]+	317.056618	170.7
[M-H]-	293.060124	168.3
[M+NH4]+	312.101223	177.1
[M+K]+	333.030558	166.2
[M+H-H2O]+	277.064660	155.5
[M+HCOO]-	339.065601	181.7
[M+CH3COO]-	353.081251	200.7
[M+Na-2H]-	315.042066	167.1
[M]+	294.06685142	164.3
[M]-	294.06794858	164.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.