CID 103913

51579-80-7

Structural Information

Molecular Formula

C₆H₆O₈S₂

SMILES

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

InChI

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

InChIKey

QBKJESDEARMHGB-UHFFFAOYSA-N

Compound name

2,5-dihydroxybenzene-1,3-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 92
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]+	270.957676	150.0
[M+Na]+	292.939618	158.2
[M-H]-	268.943124	148.3
[M+NH4]+	287.984223	163.4
[M+K]+	308.913558	153.5
[M+H-H2O]+	252.947660	145.2
[M+HCOO]-	314.948601	157.4
[M+CH3COO]-	328.964251	180.2
[M+Na-2H]-	290.925066	154.0
[M]+	269.94985142	152.5
[M]-	269.95094858	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe