CID 3020562

85237-59-8

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₅S

SMILES

C1=CC=C(C=C1)C(=O)NC2=CC(=CC(=C2O)N)S(=O)(=O)O

InChI

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

InChIKey

CUQJYQHDIVIFIF-UHFFFAOYSA-N

Compound name

3-amino-5-benzamido-4-hydroxybenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 308.0467 Da
Monoisotopic Mass: 0.5
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	165.2
[M+Na]+	331.035918	172.3
[M-H]-	307.039424	169.3
[M+NH4]+	326.080523	177.9
[M+K]+	347.009858	167.7
[M+H-H2O]+	291.043960	158.1
[M+HCOO]-	353.044901	181.8
[M+CH3COO]-	367.060551	200.4
[M+Na-2H]-	329.021366	168.3
[M]+	308.04615142	164.9
[M]-	308.04724858	164.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe