CID 10637

2066-93-5

Structural Information

Molecular Formula

C₁₀H₆O₅S

SMILES

C1=CC=C2C(=C1)C(=CC(=O)C2=O)S(=O)(=O)O

InChI

InChI=1S/C10H6O5S/c11-8-5-9(16(13,14)15)6-3-1-2-4-7(6)10(8)12/h1-5H,(H,13,14,15)

InChIKey

PZTGRDMCBZUJDL-UHFFFAOYSA-N

Compound name

3,4-dioxonaphthalene-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 89
References: 1198
Patents: 237.99359 Da
Monoisotopic Mass: 0.0
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]+	239.00087	146.7
[M+Na]+	260.98281	158.8
[M+NH4]+	256.02741	153.8
[M+K]+	276.95675	152.5
[M-H]-	236.98631	146.7
[M+Na-2H]-	258.96826	151.2
[M]+	237.99304	148.8
[M]-	237.99414	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe