CID 135519393

Unii-vi2by79k7v

Structural Information

Molecular Formula

C₁₇H₁₁ClN₂O₆S

SMILES

C1=CC2=C(C=CC(=C2N=NC3=C(C=CC(=C3)Cl)C(=O)O)O)C=C1S(=O)(=O)O

InChI

InChI=1S/C17H11ClN2O6S/c18-10-2-4-13(17(22)23)14(8-10)19-20-16-12-5-3-11(27(24,25)26)7-9(12)1-6-15(16)21/h1-8,21H,(H,22,23)(H,24,25,26)

InChIKey

NVEHEIQXWRDDKK-UHFFFAOYSA-N

Compound name

4-chloro-2-[(2-hydroxy-6-sulfonaphthalen-1-yl)diazenyl]benzoic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 0
Patents: 406.00262 Da
Monoisotopic Mass: 3.5
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]+	407.009896	185.0
[M+Na]+	428.991838	194.3
[M-H]-	404.995344	192.3
[M+NH4]+	424.036443	196.8
[M+K]+	444.965778	189.3
[M+H-H2O]+	388.999880	178.5
[M+HCOO]-	451.000821	198.2
[M+CH3COO]-	465.016471	220.8
[M+Na-2H]-	426.977286	190.4
[M]+	406.00207142	191.9
[M]-	406.00316858	191.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.