CID 67304

137-51-9

Structural Information

Molecular Formula

C₆H₇NO₆S₂

SMILES

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

InChI

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

InChIKey

IMUUNYPYNWXUBO-UHFFFAOYSA-N

Compound name

4-aminobenzene-1,3-disulfonic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 2005
Patents: 252.97148 Da
Monoisotopic Mass: -1.6
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]+	253.97876	148.8
[M+Na]+	275.96070	157.1
[M-H]-	251.96420	149.2
[M+NH4]+	271.00530	163.8
[M+K]+	291.93464	152.2
[M+H-H2O]+	235.96874	143.4
[M+HCOO]-	297.96968	159.0
[M+CH3COO]-	311.98533	183.2
[M+Na-2H]-	273.94615	152.9
[M]+	252.97093	149.9
[M]-	252.97203	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe