CID 3559326

2'-hydroxy-4'-nitro-p-toluenesulfonanilide

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₅S

SMILES

CC1=CC=C(C=C1)S(=O)(=O)NC2=C(C=C(C=C2)[N+](=O)[O-])O

InChI

InChI=1S/C13H12N2O5S/c1-9-2-5-11(6-3-9)21(19,20)14-12-7-4-10(15(17)18)8-13(12)16/h2-8,14,16H,1H3

InChIKey

WDJRRDHEWSSLQC-UHFFFAOYSA-N

Compound name

N-(2-hydroxy-4-nitrophenyl)-4-methylbenzenesulfonamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 308.0467 Da
Monoisotopic Mass: 2.3
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]+	309.053976	163.2
[M+Na]+	331.035918	169.8
[M-H]-	307.039424	169.1
[M+NH4]+	326.080523	176.2
[M+K]+	347.009858	161.4
[M+H-H2O]+	291.043960	160.2
[M+HCOO]-	353.044901	182.4
[M+CH3COO]-	367.060551	194.7
[M+Na-2H]-	329.021366	170.1
[M]+	308.04615142	163.0
[M]-	308.04724858	163.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.