CID 80335

Metrasil

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₅S

SMILES

C1=CC(=CC=C1N)S(=O)(=O)NC2=CC(=C(C=C2)C(=O)O)O

InChI

InChI=1S/C13H12N2O5S/c14-8-1-4-10(5-2-8)21(19,20)15-9-3-6-11(13(17)18)12(16)7-9/h1-7,15-16H,14H2,(H,17,18)

InChIKey

CDUAVAXMQCAYTC-UHFFFAOYSA-N

Compound name

4-[(4-aminophenyl)sulfonylamino]-2-hydroxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1482
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]+	309.05398	164.9
[M+Na]+	331.03592	171.9
[M-H]-	307.03942	169.0
[M+NH4]+	326.08052	177.5
[M+K]+	347.00986	167.3
[M+H-H2O]+	291.04396	157.7
[M+HCOO]-	353.04490	181.5
[M+CH3COO]-	367.06055	201.1
[M+Na-2H]-	329.02137	168.0
[M]+	308.04615	164.6
[M]-	308.04725	164.6

Literature stripe

literature stripe

Patent stripe

patents stripe