CID 9002

Tiron free acid

Structural Information

Molecular Formula

C₆H₆O₈S₂

SMILES

C1=C(C=C(C(=C1O)O)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C6H6O8S2/c7-4-1-3(15(9,10)11)2-5(6(4)8)16(12,13)14/h1-2,7-8H,(H,9,10,11)(H,12,13,14)

InChIKey

XXAXVMUWHZHZMJ-UHFFFAOYSA-N

Compound name

4,5-dihydroxybenzene-1,3-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1374
References: 23310
Patents: 269.9504 Da
Monoisotopic Mass: -0.7
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]+	270.95768	150.0
[M+Na]+	292.93962	158.2
[M-H]-	268.94312	148.3
[M+NH4]+	287.98422	163.4
[M+K]+	308.91356	153.5
[M+H-H2O]+	252.94766	145.2
[M+HCOO]-	314.94860	157.4
[M+CH3COO]-	328.96425	180.2
[M+Na-2H]-	290.92507	154.0
[M]+	269.94985	152.5
[M]-	269.95095	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe