CID 66516

83-22-7

Structural Information

Molecular Formula

C₁₆H₁₃NO₉S₃

SMILES

C1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O

InChI

InChI=1S/C16H13NO9S3/c18-15-9-13(29(24,25)26)7-10-6-12(28(21,22)23)8-14(16(10)15)17-27(19,20)11-4-2-1-3-5-11/h1-9,17-18H,(H,21,22,23)(H,24,25,26)

InChIKey

RXLQXRJNFSMYDL-UHFFFAOYSA-N

Compound name

4-(benzenesulfonamido)-5-hydroxynaphthalene-2,7-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 458.97525 Da
Monoisotopic Mass: 1.4
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]+	459.982526	198.2
[M+Na]+	481.964468	203.7
[M-H]-	457.967974	199.2
[M+NH4]+	477.009073	204.1
[M+K]+	497.938408	196.7
[M+H-H2O]+	441.972510	191.6
[M+HCOO]-	503.973451	199.8
[M+CH3COO]-	517.989101	219.0
[M+Na-2H]-	479.949916	208.5
[M]+	458.97470142	200.9
[M]-	458.97579858	200.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe