CID 81557

7139-89-1

Structural Information

Molecular Formula

C₆H₈N₂O₆S₂

SMILES

C1=C(C(=CC(=C1S(=O)(=O)O)N)S(=O)(=O)O)N

InChI

InChI=1S/C6H8N2O6S2/c7-3-1-5(15(9,10)11)4(8)2-6(3)16(12,13)14/h1-2H,7-8H2,(H,9,10,11)(H,12,13,14)

InChIKey

VOPSFYWMOIKYEM-UHFFFAOYSA-N

Compound name

2,5-diaminobenzene-1,4-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 808
Patents: 267.9824 Da
Monoisotopic Mass: -0.8
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]+	268.98968	151.7
[M+Na]+	290.97162	159.6
[M-H]-	266.97512	151.4
[M+NH4]+	286.01622	165.4
[M+K]+	306.94556	154.2
[M+H-H2O]+	250.97966	145.8
[M+HCOO]-	312.98060	161.9
[M+CH3COO]-	326.99625	189.6
[M+Na-2H]-	288.95707	155.0
[M]+	267.98185	151.2
[M]-	267.98295	151.2

Literature stripe

literature stripe

Patent stripe

patents stripe