CID 68090

Sulfachrysoidine

Structural Information

Molecular Formula

C₁₃H₁₃N₅O₄S

SMILES

C1=CC(=CC=C1N=NC2=C(C=C(C=C2N)N)C(=O)O)S(=O)(=O)N

InChI

InChI=1S/C13H13N5O4S/c14-7-5-10(13(19)20)12(11(15)6-7)18-17-8-1-3-9(4-2-8)23(16,21)22/h1-6H,14-15H2,(H,19,20)(H2,16,21,22)

InChIKey

ZELCNSAUMHNSSU-UHFFFAOYSA-N

Compound name

3,5-diamino-2-[(4-sulfamoylphenyl)diazenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3161
Patents: 335.06882 Da
Monoisotopic Mass: 0.4
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]+	336.076096	172.0
[M+Na]+	358.058038	178.9
[M-H]-	334.061544	179.1
[M+NH4]+	353.102643	184.0
[M+K]+	374.031978	175.1
[M+H-H2O]+	318.066080	163.0
[M+HCOO]-	380.067021	194.3
[M+CH3COO]-	394.082671	220.9
[M+Na-2H]-	356.043486	175.3
[M]+	335.06827142	171.0
[M]-	335.06936858	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe