CID 60988

98-44-2

Structural Information

Molecular Formula

C₆H₇NO₆S₂

SMILES

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

InChI

InChI=1S/C6H7NO6S2/c7-5-3-4(14(8,9)10)1-2-6(5)15(11,12)13/h1-3H,7H2,(H,8,9,10)(H,11,12,13)

InChIKey

LDCCBULMAFILCT-UHFFFAOYSA-N

Compound name

2-aminobenzene-1,4-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 3494
Patents: 252.97148 Da
Monoisotopic Mass: -0.2
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]+	253.978756	148.8
[M+Na]+	275.960698	157.1
[M-H]-	251.964204	149.2
[M+NH4]+	271.005303	163.8
[M+K]+	291.934638	152.2
[M+H-H2O]+	235.968740	143.4
[M+HCOO]-	297.969681	159.0
[M+CH3COO]-	311.985331	183.2
[M+Na-2H]-	273.946146	152.9
[M]+	252.97093142	149.9
[M]-	252.97202858	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe