CID 122381

29452-72-0

Structural Information

Molecular Formula

C₁₃H₁₂N₂O₄S

SMILES

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

InChI

InChI=1S/C13H12N2O4S/c14-11-8-10(6-7-12(11)20(17,18)19)15-13(16)9-4-2-1-3-5-9/h1-8H,14H2,(H,15,16)(H,17,18,19)

InChIKey

DUOCAITVQWIVJB-UHFFFAOYSA-N

Compound name

2-amino-4-benzamidobenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 292.0518 Da
Monoisotopic Mass: 1.8
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]+	293.059076	162.4
[M+Na]+	315.041018	169.5
[M-H]-	291.044524	167.7
[M+NH4]+	310.085623	176.3
[M+K]+	331.014958	164.9
[M+H-H2O]+	275.049060	155.1
[M+HCOO]-	337.050001	180.4
[M+CH3COO]-	351.065651	198.9
[M+Na-2H]-	313.026466	166.3
[M]+	292.05125142	162.1
[M]-	292.05234858	162.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe