CID 79202

5314-37-4

Structural Information

Molecular Formula

C₁₂H₁₀O₆S₂

SMILES

C1=CC(=CC=C1C2=CC=C(C=C2)S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C12H10O6S2/c13-19(14,15)11-5-1-9(2-6-11)10-3-7-12(8-4-10)20(16,17)18/h1-8H,(H,13,14,15)(H,16,17,18)

InChIKey

ABSXMLODUTXQDJ-UHFFFAOYSA-N

Compound name

4-(4-sulfophenyl)benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 12
References: 1077
Patents: 313.99188 Da
Monoisotopic Mass: 1.0
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]+	314.99916	166.2
[M+Na]+	336.98110	174.8
[M-H]-	312.98460	170.4
[M+NH4]+	332.02570	179.4
[M+K]+	352.95504	169.1
[M+H-H2O]+	296.98914	160.0
[M+HCOO]-	358.99008	176.4
[M+CH3COO]-	373.00573	192.4
[M+Na-2H]-	334.96655	171.0
[M]+	313.99133	169.1
[M]-	313.99243	169.1

Literature stripe

literature stripe

Patent stripe

patents stripe