CID 13725158

30587-99-6

Structural Information

Molecular Formula

C₁₅H₁₂N₂O₇S₂

SMILES

C1=CC=C(C(=C1)C2=C(NC(=O)N2)C3=CC=CC=C3S(=O)(=O)O)S(=O)(=O)O

InChI

InChI=1S/C15H12N2O7S2/c18-15-16-13(9-5-1-3-7-11(9)25(19,20)21)14(17-15)10-6-2-4-8-12(10)26(22,23)24/h1-8H,(H2,16,17,18)(H,19,20,21)(H,22,23,24)

InChIKey

YKJKJOFNGXVNTQ-UHFFFAOYSA-N

Compound name

2-[2-oxo-5-(2-sulfophenyl)-1,3-dihydroimidazol-4-yl]benzenesulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 396.0086 Da
Monoisotopic Mass: -0.1
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]+	397.015876	187.9
[M+Na]+	418.997818	197.0
[M-H]-	395.001324	190.9
[M+NH4]+	414.042423	195.6
[M+K]+	434.971758	189.5
[M+H-H2O]+	379.005860	181.9
[M+HCOO]-	441.006801	194.4
[M+CH3COO]-	455.022451	203.0
[M+Na-2H]-	416.983266	190.3
[M]+	396.00805142	189.2
[M]-	396.00914858	189.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.