CID 3052669

Bis(2-benzoyl-4-sulfoanilino)zinc trihydrate

Structural Information

Molecular Formula

C₁₃H₁₁NO₄S

SMILES

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

InChI

InChI=1S/C13H11NO4S/c14-12-7-6-10(19(16,17)18)8-11(12)13(15)9-4-2-1-3-5-9/h1-8H,14H2,(H,16,17,18)

InChIKey

WYXZFMYJRICDOO-UHFFFAOYSA-N

Compound name

4-amino-3-benzoylbenzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.0409 Da
Monoisotopic Mass: 1.9
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]+	278.048176	158.8
[M+Na]+	300.030118	166.8
[M-H]-	276.033624	164.3
[M+NH4]+	295.074723	173.8
[M+K]+	316.004058	162.3
[M+H-H2O]+	260.038160	152.0
[M+HCOO]-	322.039101	176.0
[M+CH3COO]-	336.054751	194.3
[M+Na-2H]-	298.015566	162.1
[M]+	277.04035142	159.4
[M]-	277.04144858	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe