CID 92471

56633-19-3

Structural Information

Molecular Formula

C₁₀H₆O₅S

SMILES

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

InChI

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

InChIKey

IAGVANYWTGRDOU-UHFFFAOYSA-N

Compound name

1,4-dioxonaphthalene-2-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 4
References: 985
Patents: 237.99359 Da
Monoisotopic Mass: 1.3
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	143.9
[M+Na]+	260.98281	154.4
[M-H]-	236.98631	148.0
[M+NH4]+	256.02741	162.6
[M+K]+	276.95675	150.9
[M+H-H2O]+	220.99085	139.1
[M+HCOO]-	282.99179	160.1
[M+CH3COO]-	297.00744	184.5
[M+Na-2H]-	258.96826	150.0
[M]+	237.99304	147.2
[M]-	237.99414	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe