CID 130995

109032-22-6

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₆S

SMILES

CS(=O)(=O)NC1=C(C=C(C=C1)[N+](=O)[O-])OC2=CC=C(C=C2)O

InChI

InChI=1S/C13H12N2O6S/c1-22(19,20)14-12-7-2-9(15(17)18)8-13(12)21-11-5-3-10(16)4-6-11/h2-8,14,16H,1H3

InChIKey

XYHFQSKAUPPPBY-UHFFFAOYSA-N

Compound name

N-[2-(4-hydroxyphenoxy)-4-nitrophenyl]methanesulfonamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 14
References: 67
Patents: 324.0416 Da
Monoisotopic Mass: 2.2
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]+	325.04888	166.3
[M+Na]+	347.03082	172.5
[M-H]-	323.03432	172.1
[M+NH4]+	342.07542	178.4
[M+K]+	363.00476	164.6
[M+H-H2O]+	307.03886	162.9
[M+HCOO]-	369.03980	185.5
[M+CH3COO]-	383.05545	196.9
[M+Na-2H]-	345.01627	173.6
[M]+	324.04105	167.3
[M]-	324.04215	167.3

Literature stripe

literature stripe

Patent stripe

patents stripe